Molecule SMILES: O=CC1CCN1CC#N
Rotational constants A, B, C (GHz): 3.00476, 1.11304, 0.90165
Dipole moment mu (Debye): 4.8556
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1271.0433
Zero-point vibrational energy (Hartree): 0.134978
Internal energy at 0 K (Hartree): -417.995161
Internal energy at 298.15 K (Hartree): -417.986285
Enthalpy at 298.15 K (Hartree): -417.985341
Free energy at 298.15 K (Hartree): -418.029731
Heat capacity at 298.15 K (cal/mol K): 31.085
Atomization energy at 0 K (kcal/mol): -1681.751730396
Atomization energy at 298.15 K (kcal/mol): -1691.2911222141
Atomization enthalpy at 298.15 K (kcal/mol): -1700.774038222
Atomization free energy at 298.15 K (kcal/mol): -1566.944566283