Molecule SMILES: CC1C2(C)CC1(C)C2C
Rotational constants A, B, C (GHz): 1.81761, 1.67382, 1.22231
Dipole moment mu (Debye): 0.1274
Isotropic polarizability alpha (Bohr^3): 94
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3634
Electronic spatial extent r2 (Bohr^2): 1241.3753
Zero-point vibrational energy (Hartree): 0.2272
Internal energy at 0 K (Hartree): -352.328345
Internal energy at 298.15 K (Hartree): -352.317958
Enthalpy at 298.15 K (Hartree): -352.317014
Free energy at 298.15 K (Hartree): -352.362595
Heat capacity at 298.15 K (cal/mol K): 40.042
Atomization energy at 0 K (kcal/mol): -2323.6840247611
Atomization energy at 298.15 K (kcal/mol): -2339.3855549591
Atomization enthalpy at 298.15 K (kcal/mol): -2353.612439007
Atomization free energy at 298.15 K (kcal/mol): -2156.0644481901