Molecule SMILES: O=COC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.79834, 1.00994, 0.98484
Dipole moment mu (Debye): 4.5029
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1220.3404
Zero-point vibrational energy (Hartree): 0.136768
Internal energy at 0 K (Hartree): -458.96529
Internal energy at 298.15 K (Hartree): -458.957847
Enthalpy at 298.15 K (Hartree): -458.956902
Free energy at 298.15 K (Hartree): -458.998122
Heat capacity at 298.15 K (cal/mol K): 28.012
Atomization energy at 0 K (kcal/mol): -1687.206666133
Atomization energy at 298.15 K (kcal/mol): -1697.645278348
Atomization enthalpy at 298.15 K (kcal/mol): -1707.127566847
Atomization free energy at 298.15 K (kcal/mol): -1571.413057872