Molecule SMILES: CC(=O)OC1CC1CO
Rotational constants A, B, C (GHz): 3.70802, 0.80999, 0.7081
Dipole moment mu (Debye): 2.6975
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1593.5236
Zero-point vibrational energy (Hartree): 0.156316
Internal energy at 0 K (Hartree): -460.174889
Internal energy at 298.15 K (Hartree): -460.164623
Enthalpy at 298.15 K (Hartree): -460.163679
Free energy at 298.15 K (Hartree): -460.212278
Heat capacity at 298.15 K (cal/mol K): 35.326
Atomization energy at 0 K (kcal/mol): -1818.3893051101
Atomization energy at 298.15 K (kcal/mol): -1828.833564906
Atomization enthalpy at 298.15 K (kcal/mol): -1839.502472924
Atomization free energy at 298.15 K (kcal/mol): -1692.08429359