Molecule SMILES: COC1CC1(OC)C=O
Rotational constants A, B, C (GHz): 1.95936, 1.40202, 1.05077
Dipole moment mu (Debye): 2.1142
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1241.8316
Zero-point vibrational energy (Hartree): 0.155135
Internal energy at 0 K (Hartree): -460.130261
Internal energy at 298.15 K (Hartree): -460.120143
Enthalpy at 298.15 K (Hartree): -460.119198
Free energy at 298.15 K (Hartree): -460.165567
Heat capacity at 298.15 K (cal/mol K): 35.45
Atomization energy at 0 K (kcal/mol): -1790.3848334581
Atomization energy at 298.15 K (kcal/mol): -1800.9219645861
Atomization enthalpy at 298.15 K (kcal/mol): -1811.590245095
Atomization free energy at 298.15 K (kcal/mol): -1662.7727206911