Molecule SMILES: CNC1(CC=CC1)C#N
Rotational constants A, B, C (GHz): 2.36031, 1.43987, 1.17858
Dipole moment mu (Debye): 4.3669
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1138.9148
Zero-point vibrational energy (Hartree): 0.159951
Internal energy at 0 K (Hartree): -382.082245
Internal energy at 298.15 K (Hartree): -382.073428
Enthalpy at 298.15 K (Hartree): -382.072484
Free energy at 298.15 K (Hartree): -382.115648
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1872.730957001
Atomization energy at 298.15 K (kcal/mol): -1884.085104847
Atomization enthalpy at 298.15 K (kcal/mol): -1894.754012865
Atomization free energy at 298.15 K (kcal/mol): -1744.0765517851