Among the very recently reported dimetallic oxide fullerenes Sc2O@C-2n (n = 35-47), a representative Sc2O@C-78 still lacks of further characterizations. Herein, a systematical investigation on Sc2O@C-78 has been performed by density functional theory combined with statistical thermodynamic studies. Two isolated pentagon rule (IPR) satisfying isomers, Sc2O@D-3h(24109)-C-78 and Sc2O@C-2v(24107)-C-78, are disclosed to possess prominent thermodynamic stabilities at the temperature region of fullerene formation. Significantly, these two structures are related by a single Stone-Wales transformation. Moreover, bonding critical points, bond orders, and 20 delocalization indices have been analyzed to uncover covalent interactions in both isomers. In addition, C-13 NMR spectra and UV-vis-NIR adsorptions of the two stable structures are introduced to assist experimental identification and characterization in the future.