Molecule SMILES: CC1C2CC2(C=O)C1C
Rotational constants A, B, C (GHz): 2.97924, 1.20978, 1.02036
Dipole moment mu (Debye): 3.1292
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1251.3532
Zero-point vibrational energy (Hartree): 0.181201
Internal energy at 0 K (Hartree): -387.084359
Internal energy at 298.15 K (Hartree): -387.075035
Enthalpy at 298.15 K (Hartree): -387.074091
Free energy at 298.15 K (Hartree): -387.118094
Heat capacity at 298.15 K (cal/mol K): 35.151
Atomization energy at 0 K (kcal/mol): -2034.5900009521
Atomization energy at 298.15 K (kcal/mol): -2047.4037347321
Atomization enthalpy at 298.15 K (kcal/mol): -2059.25863476
Atomization free energy at 298.15 K (kcal/mol): -1893.1331571181