Molecule SMILES: O=CCC12COC1CO2
Rotational constants A, B, C (GHz): 3.49353, 1.13359, 0.98606
Dipole moment mu (Debye): 2.6306
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1195.9371
Zero-point vibrational energy (Hartree): 0.134261
Internal energy at 0 K (Hartree): -458.920834
Internal energy at 298.15 K (Hartree): -458.912521
Enthalpy at 298.15 K (Hartree): -458.911577
Free energy at 298.15 K (Hartree): -458.955232
Heat capacity at 298.15 K (cal/mol K): 29.734
Atomization energy at 0 K (kcal/mol): -1659.3101260291
Atomization energy at 298.15 K (kcal/mol): -1669.2028054141
Atomization enthalpy at 298.15 K (kcal/mol): -1678.6857214221
Atomization free energy at 298.15 K (kcal/mol): -1544.4991968621