Molecule SMILES: CC12OC1CC(O)C2=O
Rotational constants A, B, C (GHz): 2.63966, 1.61883, 1.16266
Dipole moment mu (Debye): 3.1486
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1062.7054
Zero-point vibrational energy (Hartree): 0.134538
Internal energy at 0 K (Hartree): -458.971649
Internal energy at 298.15 K (Hartree): -458.963174
Enthalpy at 298.15 K (Hartree): -458.96223
Free energy at 298.15 K (Hartree): -459.004817
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -1691.1969958641
Atomization energy at 298.15 K (kcal/mol): -1700.988018791
Atomization enthalpy at 298.15 K (kcal/mol): -1710.470934799
Atomization free energy at 298.15 K (kcal/mol): -1575.6142306271