The geometric, electronic structure and thermodynamic stability of Sc2O@C-92 has been characterized by using hybrid density functional theory calculations combined with statistical thermodynamic analyses. Results indicate that the isolated pentagon rule (IPR) isomers Sc2O@C-s(126339)-C-92, Sc2O@C-1(126367)-C-92 and Sc2O@C-1(126390)-C-92 are favorable. Noteworthy, it is the first time to declare that fullerene isomer Cs(126339)-C-92 could be considered as the suitable cage to encapsulate metallic cluster. The electronic properties of these three isomers were performed with frontier molecular orbital (HOMO and LUMO) analyses and bond order calculations. Finally, C-13 NMR and UV-vis-NIR spectra were simulated to provide valuable information for future experiments. (C) 2018 Elsevier B.V. All rights reserved.