Molecule SMILES: O=CC1C2COC1CO2
Rotational constants A, B, C (GHz): 3.16403, 1.48799, 1.45968
Dipole moment mu (Debye): 2.3806
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 957.5767
Zero-point vibrational energy (Hartree): 0.137197
Internal energy at 0 K (Hartree): -458.962741
Internal energy at 298.15 K (Hartree): -458.955497
Enthalpy at 298.15 K (Hartree): -458.954553
Free energy at 298.15 K (Hartree): -458.994803
Heat capacity at 298.15 K (cal/mol K): 27.623
Atomization energy at 0 K (kcal/mol): -1685.6071456921
Atomization energy at 298.15 K (kcal/mol): -1696.1706321981
Atomization enthalpy at 298.15 K (kcal/mol): -1705.653548206
Atomization free energy at 298.15 K (kcal/mol): -1569.330355501