Molecule SMILES: CC1C2CC2(O)CC1=O
Rotational constants A, B, C (GHz): 2.80616, 1.4174, 1.08667
Dipole moment mu (Debye): 2.3961
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1139.0913
Zero-point vibrational energy (Hartree): 0.158259
Internal energy at 0 K (Hartree): -423.047062
Internal energy at 298.15 K (Hartree): -423.03846
Enthalpy at 298.15 K (Hartree): -423.037515
Free energy at 298.15 K (Hartree): -423.079978
Heat capacity at 298.15 K (cal/mol K): 33.47
Atomization energy at 0 K (kcal/mol): -1874.8525649301
Atomization energy at 298.15 K (kcal/mol): -1886.3416272111
Atomization enthalpy at 298.15 K (kcal/mol): -1897.00990772
Atomization free energy at 298.15 K (kcal/mol): -1745.996729325