Molecule SMILES: CC1CC(C1)C(C)=O
Rotational constants A, B, C (GHz): 4.63467, 1.20764, 1.1187
Dipole moment mu (Debye): 2.4837
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1159.8183
Zero-point vibrational energy (Hartree): 0.175483
Internal energy at 0 K (Hartree): -349.024236
Internal energy at 298.15 K (Hartree): -349.015223
Enthalpy at 298.15 K (Hartree): -349.014279
Free energy at 298.15 K (Hartree): -349.058427
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -1900.710328293
Atomization energy at 298.15 K (kcal/mol): -1912.8300371191
Atomization enthalpy at 298.15 K (kcal/mol): -1924.092568651
Atomization free energy at 298.15 K (kcal/mol): -1768.6667469681