Molecule SMILES: CC1CC(O)C1C(C)=O
Rotational constants A, B, C (GHz): 1.91303, 1.66622, 1.10617
Dipole moment mu (Debye): 3.308
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1196.8114
Zero-point vibrational energy (Hartree): 0.181068
Internal energy at 0 K (Hartree): -424.243683
Internal energy at 298.15 K (Hartree): -424.234059
Enthalpy at 298.15 K (Hartree): -424.233115
Free energy at 298.15 K (Hartree): -424.278163
Heat capacity at 298.15 K (cal/mol K): 36.091
Atomization energy at 0 K (kcal/mol): -1997.891392105
Atomization energy at 298.15 K (kcal/mol): -2010.516245676
Atomization enthalpy at 298.15 K (kcal/mol): -2022.371145704
Atomization free energy at 298.15 K (kcal/mol): -1856.646018804