Molecule SMILES: CC(=O)C1CC1(O)CO
Rotational constants A, B, C (GHz): 3.60579, 0.95381, 0.89204
Dipole moment mu (Debye): 2.9721
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1366.8304
Zero-point vibrational energy (Hartree): 0.156491
Internal energy at 0 K (Hartree): -460.170844
Internal energy at 298.15 K (Hartree): -460.161115
Enthalpy at 298.15 K (Hartree): -460.160171
Free energy at 298.15 K (Hartree): -460.205663
Heat capacity at 298.15 K (cal/mol K): 35.813
Atomization energy at 0 K (kcal/mol): -1815.8510312051
Atomization energy at 298.15 K (kcal/mol): -1826.632263334
Atomization enthalpy at 298.15 K (kcal/mol): -1837.301171352
Atomization free energy at 298.15 K (kcal/mol): -1687.933321555