Molecule SMILES: CC1NC1C1CC1C#N
Rotational constants A, B, C (GHz): 3.30794, 0.99317, 0.8358
Dipole moment mu (Debye): 3.804
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1397.0693
Zero-point vibrational energy (Hartree): 0.159434
Internal energy at 0 K (Hartree): -382.050333
Internal energy at 298.15 K (Hartree): -382.041254
Enthalpy at 298.15 K (Hartree): -382.04031
Free energy at 298.15 K (Hartree): -382.084997
Heat capacity at 298.15 K (cal/mol K): 33.338
Atomization energy at 0 K (kcal/mol): -1852.7058897931
Atomization energy at 298.15 K (kcal/mol): -1863.895630281
Atomization enthalpy at 298.15 K (kcal/mol): -1874.564538299
Atomization free energy at 298.15 K (kcal/mol): -1724.842773426