Molecule SMILES: OC1CC1(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.93499, 1.2235, 1.00068
Dipole moment mu (Debye): 3.1323
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1222.9405
Zero-point vibrational energy (Hartree): 0.157789
Internal energy at 0 K (Hartree): -423.006783
Internal energy at 298.15 K (Hartree): -422.99795
Enthalpy at 298.15 K (Hartree): -422.997006
Free energy at 298.15 K (Hartree): -423.040845
Heat capacity at 298.15 K (cal/mol K): 33.582
Atomization energy at 0 K (kcal/mol): -1849.577129919
Atomization energy at 298.15 K (kcal/mol): -1860.9212376211
Atomization enthalpy at 298.15 K (kcal/mol): -1871.590145639
Atomization free energy at 298.15 K (kcal/mol): -1721.4404196281