Molecule SMILES: N=C1ON=C(N=C1)C#N
Rotational constants A, B, C (GHz): 5.81475, 1.09808, 0.92365
Dipole moment mu (Debye): 3.3562
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): -0.1275
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1130.9789
Zero-point vibrational energy (Hartree): 0.066069
Internal energy at 0 K (Hartree): -447.695178
Internal energy at 298.15 K (Hartree): -447.68813
Enthalpy at 298.15 K (Hartree): -447.687185
Free energy at 298.15 K (Hartree): -447.727261
Heat capacity at 298.15 K (cal/mol K): 25.313
Atomization energy at 0 K (kcal/mol): -1196.986595189
Atomization energy at 298.15 K (kcal/mol): -1202.340501977
Atomization enthalpy at 298.15 K (kcal/mol): -1208.264814446
Atomization free energy at 298.15 K (kcal/mol): -1120.115487671