Molecule SMILES: CC1C(C)C(C=O)C1O
Rotational constants A, B, C (GHz): 1.90999, 1.54136, 1.08179
Dipole moment mu (Debye): 2.5839
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1215.886
Zero-point vibrational energy (Hartree): 0.180166
Internal energy at 0 K (Hartree): -424.223724
Internal energy at 298.15 K (Hartree): -424.213593
Enthalpy at 298.15 K (Hartree): -424.212649
Free energy at 298.15 K (Hartree): -424.25928
Heat capacity at 298.15 K (cal/mol K): 36.925
Atomization energy at 0 K (kcal/mol): -1985.3669399741
Atomization energy at 298.15 K (kcal/mol): -1997.6736464821
Atomization enthalpy at 298.15 K (kcal/mol): -2009.52854651
Atomization free energy at 298.15 K (kcal/mol): -1844.7967663571