Molecule SMILES: O=CC12OC1C1COC21
Rotational constants A, B, C (GHz): 3.60287, 1.3923, 1.20748
Dipole moment mu (Debye): 3.769
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1013.7108
Zero-point vibrational energy (Hartree): 0.1116
Internal energy at 0 K (Hartree): -457.690778
Internal energy at 298.15 K (Hartree): -457.683651
Enthalpy at 298.15 K (Hartree): -457.682707
Free energy at 298.15 K (Hartree): -457.72258
Heat capacity at 298.15 K (cal/mol K): 26.949
Atomization energy at 0 K (kcal/mol): -1515.2905354391
Atomization energy at 298.15 K (kcal/mol): -1524.15033501
Atomization enthalpy at 298.15 K (kcal/mol): -1532.447259008
Atomization free energy at 298.15 K (kcal/mol): -1412.22155468