Among emerging beyond CMOS technologies Molecular Quantum Dot Cellular Automata (MQCA) are estimated as extremely promising for computational purposes. The elementary nanoelectronic devices are molecular systems in which the binary encoding is provided by the charge localization within a molecule. As a consequence, there is no current flowing among the cells and power dissipation is dramatically reduced. We study a new real molecule that was synthesized ad hoc for this technology. Differently with respect to previous contributions, this study has the aim of assessing the realistic properties of this molecule in a perspective experimental system based on a molecular wire principle. We use a combination of ab initio calculations and molecular dynamics simulations and analyze the molecule behavior when specific electric fields are applied to move the electrons inside the molecule in order to force a logic state. Our results allowed us (i) to asses the molecule behavior and to explore the working points of our experimental system for the write-in, (ii) to introduce in this scenario new metrics for studying and using these new devices from an electronic point of view, (iii) to give a perspective and to define design constraints for possible experimental solutions eligible for issue of molecule state read-out. (c) 2012 Elsevier Ltd. All rights reserved.