Molecule SMILES: OC1C=CCC11CN1
Rotational constants A, B, C (GHz): 2.9361, 2.29652, 1.49478
Dipole moment mu (Debye): 1.6304
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 858.7239
Zero-point vibrational energy (Hartree): 0.143675
Internal energy at 0 K (Hartree): -363.840604
Internal energy at 298.15 K (Hartree): -363.833445
Enthalpy at 298.15 K (Hartree): -363.832501
Free energy at 298.15 K (Hartree): -363.872168
Heat capacity at 298.15 K (cal/mol K): 27.959
Atomization energy at 0 K (kcal/mol): -1637.218044175
Atomization energy at 298.15 K (kcal/mol): -1647.834868946
Atomization enthalpy at 298.15 K (kcal/mol): -1657.3184124629
Atomization free energy at 298.15 K (kcal/mol): -1523.2743324461