Molecule SMILES: CN1CCC=C(C1)C#N
Rotational constants A, B, C (GHz): 3.01142, 1.16598, 0.87054
Dipole moment mu (Debye): 4.6638
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1319.9432
Zero-point vibrational energy (Hartree): 0.160819
Internal energy at 0 K (Hartree): -382.093522
Internal energy at 298.15 K (Hartree): -382.08501
Enthalpy at 298.15 K (Hartree): -382.084066
Free energy at 298.15 K (Hartree): -382.126592
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1879.807375994
Atomization energy at 298.15 K (kcal/mol): -1891.3529140851
Atomization enthalpy at 298.15 K (kcal/mol): -1902.021822103
Atomization free energy at 298.15 K (kcal/mol): -1750.9440102811