Molecule SMILES: O=CC1OCC2CC1C2
Rotational constants A, B, C (GHz): 2.93417, 1.52573, 1.38977
Dipole moment mu (Debye): 3.0497
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1007.7935
Zero-point vibrational energy (Hartree): 0.160707
Internal energy at 0 K (Hartree): -423.018857
Internal energy at 298.15 K (Hartree): -423.011302
Enthalpy at 298.15 K (Hartree): -423.010357
Free energy at 298.15 K (Hartree): -423.051071
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1857.1536735851
Atomization energy at 298.15 K (kcal/mol): -1869.299737789
Atomization enthalpy at 298.15 K (kcal/mol): -1879.968018298
Atomization free energy at 298.15 K (kcal/mol): -1727.857326662