Molecule SMILES: CN1C=NCC1C#N
Rotational constants A, B, C (GHz): 2.97736, 2.12413, 1.43844
Dipole moment mu (Debye): 3.5537
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 866.2825
Zero-point vibrational energy (Hartree): 0.120336
Internal energy at 0 K (Hartree): -358.860117
Internal energy at 298.15 K (Hartree): -358.852514
Enthalpy at 298.15 K (Hartree): -358.85157
Free energy at 298.15 K (Hartree): -358.892387
Heat capacity at 298.15 K (cal/mol K): 26.696
Atomization energy at 0 K (kcal/mol): -1488.930137367
Atomization energy at 298.15 K (kcal/mol): -1497.490615145
Atomization enthalpy at 298.15 K (kcal/mol): -1505.788166652
Atomization free energy at 298.15 K (kcal/mol): -1388.440218598