Molecule SMILES: O=CC12OC1CC2=O
Rotational constants A, B, C (GHz): 3.16857, 2.11722, 1.45124
Dipole moment mu (Debye): 4.2922
Isotropic polarizability alpha (Bohr^3): 56.9
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 816.4508
Zero-point vibrational energy (Hartree): 0.08135
Internal energy at 0 K (Hartree): -418.450222
Internal energy at 298.15 K (Hartree): -418.443299
Enthalpy at 298.15 K (Hartree): -418.442355
Free energy at 298.15 K (Hartree): -418.481757
Heat capacity at 298.15 K (cal/mol K): 24.579
Atomization energy at 0 K (kcal/mol): -1268.5301512971
Atomization energy at 298.15 K (kcal/mol): -1274.851676963
Atomization enthalpy at 298.15 K (kcal/mol): -1281.370240455
Atomization free energy at 298.15 K (kcal/mol): -1187.791705812