Molecule SMILES: COC1(CC1C)C(C)=O
Rotational constants A, B, C (GHz): 1.9804, 1.48103, 1.09087
Dipole moment mu (Debye): 2.4094
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1242.3133
Zero-point vibrational energy (Hartree): 0.178723
Internal energy at 0 K (Hartree): -424.230545
Internal energy at 298.15 K (Hartree): -424.219975
Enthalpy at 298.15 K (Hartree): -424.219031
Free energy at 298.15 K (Hartree): -424.266124
Heat capacity at 298.15 K (cal/mol K): 37.922
Atomization energy at 0 K (kcal/mol): -1989.6471788631
Atomization energy at 298.15 K (kcal/mol): -2001.6784089201
Atomization enthalpy at 298.15 K (kcal/mol): -2013.533308948
Atomization free energy at 298.15 K (kcal/mol): -1849.0914379531