Molecule SMILES: CCN1CC=C(C1)C#N
Rotational constants A, B, C (GHz): 5.4536, 0.82866, 0.74005
Dipole moment mu (Debye): 4.3969
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1519.554
Zero-point vibrational energy (Hartree): 0.1596
Internal energy at 0 K (Hartree): -382.088742
Internal energy at 298.15 K (Hartree): -382.079771
Enthalpy at 298.15 K (Hartree): -382.078827
Free energy at 298.15 K (Hartree): -382.122826
Heat capacity at 298.15 K (cal/mol K): 32.621
Atomization energy at 0 K (kcal/mol): -1876.8078829741
Atomization energy at 298.15 K (kcal/mol): -1888.0653944341
Atomization enthalpy at 298.15 K (kcal/mol): -1898.734302452
Atomization free energy at 298.15 K (kcal/mol): -1748.580811387