Molecule SMILES: CC1CNC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.34394, 0.98913, 0.85973
Dipole moment mu (Debye): 4.4801
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1351.1007
Zero-point vibrational energy (Hartree): 0.161064
Internal energy at 0 K (Hartree): -382.086964
Internal energy at 298.15 K (Hartree): -382.078402
Enthalpy at 298.15 K (Hartree): -382.077458
Free energy at 298.15 K (Hartree): -382.120341
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -1875.6921719721
Atomization energy at 298.15 K (kcal/mol): -1887.206334613
Atomization enthalpy at 298.15 K (kcal/mol): -1897.875242631
Atomization free energy at 298.15 K (kcal/mol): -1747.021451522