Molecule SMILES: N=C1N=CON=C1C#N
Rotational constants A, B, C (GHz): 3.15523, 1.57821, 1.05201
Dipole moment mu (Debye): 4.8624
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.292
LUMO energy (Hartree): -0.1083
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1006.1599
Zero-point vibrational energy (Hartree): 0.066755
Internal energy at 0 K (Hartree): -447.701791
Internal energy at 298.15 K (Hartree): -447.694823
Enthalpy at 298.15 K (Hartree): -447.693879
Free energy at 298.15 K (Hartree): -447.733781
Heat capacity at 298.15 K (cal/mol K): 24.988
Atomization energy at 0 K (kcal/mol): -1201.136312206
Atomization energy at 298.15 K (kcal/mol): -1206.540419714
Atomization enthalpy at 298.15 K (kcal/mol): -1212.465359692
Atomization free energy at 298.15 K (kcal/mol): -1124.206846351