Molecule SMILES: CC1NC1C#N
Rotational constants A, B, C (GHz): 6.46428, 2.88269, 2.26314
Dipole moment mu (Debye): 4.7574
Isotropic polarizability alpha (Bohr^3): 51.08
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 564.4965
Zero-point vibrational energy (Hartree): 0.09686
Internal energy at 0 K (Hartree): -265.401151
Internal energy at 298.15 K (Hartree): -265.395097
Enthalpy at 298.15 K (Hartree): -265.394153
Free energy at 298.15 K (Hartree): -265.430631
Heat capacity at 298.15 K (cal/mol K): 21.255
Atomization energy at 0 K (kcal/mol): -1157.567734827
Atomization energy at 298.15 K (kcal/mol): -1164.433938305
Atomization enthalpy at 298.15 K (kcal/mol): -1170.953756815
Atomization free energy at 298.15 K (kcal/mol): -1080.574890563