Molecule SMILES: CC1=CC2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.74458, 1.67774, 1.24954
Dipole moment mu (Debye): 3.2085
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1053.213
Zero-point vibrational energy (Hartree): 0.161086
Internal energy at 0 K (Hartree): -385.918196
Internal energy at 298.15 K (Hartree): -385.910485
Enthalpy at 298.15 K (Hartree): -385.909541
Free energy at 298.15 K (Hartree): -385.950205
Heat capacity at 298.15 K (cal/mol K): 30.476
Atomization energy at 0 K (kcal/mol): -1930.6638428991
Atomization energy at 298.15 K (kcal/mol): -1942.7126432081
Atomization enthalpy at 298.15 K (kcal/mol): -1953.381551226
Atomization free energy at 298.15 K (kcal/mol): -1801.4948803031