Molecule SMILES: O=COC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.97131, 1.03437, 0.98636
Dipole moment mu (Debye): 2.0153
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1220.5569
Zero-point vibrational energy (Hartree): 0.136641
Internal energy at 0 K (Hartree): -458.962357
Internal energy at 298.15 K (Hartree): -458.954768
Enthalpy at 298.15 K (Hartree): -458.953823
Free energy at 298.15 K (Hartree): -458.995413
Heat capacity at 298.15 K (cal/mol K): 28.284
Atomization energy at 0 K (kcal/mol): -1685.3661822361
Atomization energy at 298.15 K (kcal/mol): -1695.7131781371
Atomization enthalpy at 298.15 K (kcal/mol): -1705.195466636
Atomization free energy at 298.15 K (kcal/mol): -1569.7131359911