Molecule SMILES: C1C(CO1)(COC=O)O
Rotational constants A, B, C (GHz): 3.35804, 0.93114, 0.85173
Dipole moment mu (Debye): 2.0954
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1356.3321
Zero-point vibrational energy (Hartree): 0.133849
Internal energy at 0 K (Hartree): -496.088779
Internal energy at 298.15 K (Hartree): -496.079725
Enthalpy at 298.15 K (Hartree): -496.078781
Free energy at 298.15 K (Hartree): -496.123863
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -1628.0212722711
Atomization energy at 298.15 K (kcal/mol): -1637.448339978
Atomization enthalpy at 298.15 K (kcal/mol): -1646.931255986
Atomization free energy at 298.15 K (kcal/mol): -1513.384790606