Molecule SMILES: O=CC1CC(C1)C1CO1
Rotational constants A, B, C (GHz): 5.54648, 0.77932, 0.75622
Dipole moment mu (Debye): 3.3199
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1500.2644
Zero-point vibrational energy (Hartree): 0.158196
Internal energy at 0 K (Hartree): -422.998395
Internal energy at 298.15 K (Hartree): -422.989634
Enthalpy at 298.15 K (Hartree): -422.98869
Free energy at 298.15 K (Hartree): -423.032941
Heat capacity at 298.15 K (cal/mol K): 31.699
Atomization energy at 0 K (kcal/mol): -1844.3135844271
Atomization energy at 298.15 K (kcal/mol): -1855.7028727771
Atomization enthalpy at 298.15 K (kcal/mol): -1866.371780795
Atomization free energy at 298.15 K (kcal/mol): -1716.480588492