Molecule SMILES: OC1CCC=CC1
Rotational constants A, B, C (GHz): 4.58527, 2.35768, 1.66159
Dipole moment mu (Debye): 1.2291
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 759.6367
Zero-point vibrational energy (Hartree): 0.150157
Internal energy at 0 K (Hartree): -309.736085
Internal energy at 298.15 K (Hartree): -309.729411
Enthalpy at 298.15 K (Hartree): -309.728467
Free energy at 298.15 K (Hartree): -309.766319
Heat capacity at 298.15 K (cal/mol K): 25.975
Atomization energy at 0 K (kcal/mol): -1624.083653296
Atomization energy at 298.15 K (kcal/mol): -1635.004819932
Atomization enthalpy at 298.15 K (kcal/mol): -1644.488990958
Atomization free energy at 298.15 K (kcal/mol): -1512.055099035