Molecule SMILES: O=CC1CC1OC1CC1
Rotational constants A, B, C (GHz): 2.42662, 1.22183, 0.89854
Dipole moment mu (Debye): 2.9966
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1314.6385
Zero-point vibrational energy (Hartree): 0.157183
Internal energy at 0 K (Hartree): -422.992254
Internal energy at 298.15 K (Hartree): -422.983286
Enthalpy at 298.15 K (Hartree): -422.982342
Free energy at 298.15 K (Hartree): -423.026981
Heat capacity at 298.15 K (cal/mol K): 32.991
Atomization energy at 0 K (kcal/mol): -1840.4600516581
Atomization energy at 298.15 K (kcal/mol): -1851.719445645
Atomization enthalpy at 298.15 K (kcal/mol): -1862.388353663
Atomization free energy at 298.15 K (kcal/mol): -1712.7406348521