Molecule SMILES: CC1C2(O)CC1(O)C2O
Rotational constants A, B, C (GHz): 1.90447, 1.73837, 1.29299
Dipole moment mu (Debye): 1.6909
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1082.5272
Zero-point vibrational energy (Hartree): 0.156954
Internal energy at 0 K (Hartree): -460.108035
Internal energy at 298.15 K (Hartree): -460.098586
Enthalpy at 298.15 K (Hartree): -460.097642
Free energy at 298.15 K (Hartree): -460.141443
Heat capacity at 298.15 K (cal/mol K): 36.181
Atomization energy at 0 K (kcal/mol): -1776.437818424
Atomization energy at 298.15 K (kcal/mol): -1787.394753073
Atomization enthalpy at 298.15 K (kcal/mol): -1798.063661091
Atomization free energy at 298.15 K (kcal/mol): -1647.6346935751