Molecule SMILES: N=C1ON=NC(=C1)C#N
Rotational constants A, B, C (GHz): 3.80106, 1.23891, 0.93436
Dipole moment mu (Debye): 2.0438
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2885
LUMO energy (Hartree): -0.1343
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 1115.221
Zero-point vibrational energy (Hartree): 0.065071
Internal energy at 0 K (Hartree): -447.683876
Internal energy at 298.15 K (Hartree): -447.67661
Enthalpy at 298.15 K (Hartree): -447.675666
Free energy at 298.15 K (Hartree): -447.716084
Heat capacity at 298.15 K (cal/mol K): 26.017
Atomization energy at 0 K (kcal/mol): -1189.894488471
Atomization energy at 298.15 K (kcal/mol): -1195.111598297
Atomization enthalpy at 298.15 K (kcal/mol): -1201.036538275
Atomization free energy at 298.15 K (kcal/mol): -1113.101819578