Molecule SMILES: CC(=O)C(O)C1CCO1
Rotational constants A, B, C (GHz): 2.29387, 1.40251, 1.13491
Dipole moment mu (Debye): 1.7771
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1158.6787
Zero-point vibrational energy (Hartree): 0.157474
Internal energy at 0 K (Hartree): -460.161052
Internal energy at 298.15 K (Hartree): -460.151694
Enthalpy at 298.15 K (Hartree): -460.15075
Free energy at 298.15 K (Hartree): -460.195845
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -1809.7064630771
Atomization energy at 298.15 K (kcal/mol): -1820.720501045
Atomization enthalpy at 298.15 K (kcal/mol): -1831.389409063
Atomization free energy at 298.15 K (kcal/mol): -1681.772438193