Molecule SMILES: COC12COC1C(=O)C2
Rotational constants A, B, C (GHz): 2.98242, 1.35483, 1.08658
Dipole moment mu (Debye): 4.1223
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1122.9299
Zero-point vibrational energy (Hartree): 0.133743
Internal energy at 0 K (Hartree): -458.921381
Internal energy at 298.15 K (Hartree): -458.912921
Enthalpy at 298.15 K (Hartree): -458.911977
Free energy at 298.15 K (Hartree): -458.954832
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1659.6533734521
Atomization energy at 298.15 K (kcal/mol): -1669.453809014
Atomization enthalpy at 298.15 K (kcal/mol): -1678.936725022
Atomization free energy at 298.15 K (kcal/mol): -1544.2481932621