Molecule SMILES: CNC1C(N)C1C#N
Rotational constants A, B, C (GHz): 2.88451, 1.61365, 1.39076
Dipole moment mu (Debye): 3.0138
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 974.8973
Zero-point vibrational energy (Hartree): 0.142464
Internal energy at 0 K (Hartree): -360.020276
Internal energy at 298.15 K (Hartree): -360.011432
Enthalpy at 298.15 K (Hartree): -360.010488
Free energy at 298.15 K (Hartree): -360.053643
Heat capacity at 298.15 K (cal/mol K): 31.651
Atomization energy at 0 K (kcal/mol): -1589.088731384
Atomization energy at 298.15 K (kcal/mol): -1598.647575981
Atomization enthalpy at 298.15 K (kcal/mol): -1608.131119498
Atomization free energy at 298.15 K (kcal/mol): -1475.916228216