Molecule SMILES: O=CC1COCC2OC12
Rotational constants A, B, C (GHz): 2.97488, 1.40828, 1.09343
Dipole moment mu (Debye): 3.1507
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1092.8781
Zero-point vibrational energy (Hartree): 0.135983
Internal energy at 0 K (Hartree): -458.948677
Internal energy at 298.15 K (Hartree): -458.94088
Enthalpy at 298.15 K (Hartree): -458.939935
Free energy at 298.15 K (Hartree): -458.981508
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1676.7818591161
Atomization energy at 298.15 K (kcal/mol): -1686.998333145
Atomization enthalpy at 298.15 K (kcal/mol): -1696.480621644
Atomization free energy at 298.15 K (kcal/mol): -1560.987623346