Molecule SMILES: OC1CC1C1CC1C=O
Rotational constants A, B, C (GHz): 3.31873, 0.91539, 0.78875
Dipole moment mu (Debye): 3.4666
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1446.0359
Zero-point vibrational energy (Hartree): 0.157652
Internal energy at 0 K (Hartree): -423.000425
Internal energy at 298.15 K (Hartree): -422.991299
Enthalpy at 298.15 K (Hartree): -422.990355
Free energy at 298.15 K (Hartree): -423.035126
Heat capacity at 298.15 K (cal/mol K): 33.78
Atomization energy at 0 K (kcal/mol): -1845.5874276971
Atomization energy at 298.15 K (kcal/mol): -1856.7476752621
Atomization enthalpy at 298.15 K (kcal/mol): -1867.41658328
Atomization free energy at 298.15 K (kcal/mol): -1717.8516956571