Molecule SMILES: CN1CC=C(C1)C#N
Rotational constants A, B, C (GHz): 5.7806, 1.26201, 1.06435
Dipole moment mu (Debye): 4.3342
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1076.5843
Zero-point vibrational energy (Hartree): 0.131277
Internal energy at 0 K (Hartree): -342.798452
Internal energy at 298.15 K (Hartree): -342.790836
Enthalpy at 298.15 K (Hartree): -342.789891
Free energy at 298.15 K (Hartree): -342.830425
Heat capacity at 298.15 K (cal/mol K): 27.657
Atomization energy at 0 K (kcal/mol): -1598.838966226
Atomization energy at 298.15 K (kcal/mol): -1608.2804666401
Atomization enthalpy at 298.15 K (kcal/mol): -1617.170386643
Atomization free energy at 298.15 K (kcal/mol): -1491.785303317