Molecule SMILES: CC1CC1N1CC1C#N
Rotational constants A, B, C (GHz): 3.33929, 1.0621, 0.8835
Dipole moment mu (Debye): 3.1737
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1336.56
Zero-point vibrational energy (Hartree): 0.158731
Internal energy at 0 K (Hartree): -382.038726
Internal energy at 298.15 K (Hartree): -382.029731
Enthalpy at 298.15 K (Hartree): -382.028787
Free energy at 298.15 K (Hartree): -382.07292
Heat capacity at 298.15 K (cal/mol K): 33.273
Atomization energy at 0 K (kcal/mol): -1845.42239283
Atomization energy at 298.15 K (kcal/mol): -1856.6648440741
Atomization enthalpy at 298.15 K (kcal/mol): -1867.333752092
Atomization free energy at 298.15 K (kcal/mol): -1717.264347233