Molecule SMILES: N=C1ON=NC=C1C#N
Rotational constants A, B, C (GHz): 3.17332, 1.51882, 1.02719
Dipole moment mu (Debye): 2.278
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): -0.1388
HOMO-LUMO gap (Hartree): 0.1495
Electronic spatial extent r2 (Bohr^2): 1022.4405
Zero-point vibrational energy (Hartree): 0.065282
Internal energy at 0 K (Hartree): -447.684078
Internal energy at 298.15 K (Hartree): -447.676793
Enthalpy at 298.15 K (Hartree): -447.675849
Free energy at 298.15 K (Hartree): -447.716317
Heat capacity at 298.15 K (cal/mol K): 25.971
Atomization energy at 0 K (kcal/mol): -1190.021245289
Atomization energy at 298.15 K (kcal/mol): -1195.226432444
Atomization enthalpy at 298.15 K (kcal/mol): -1201.151372422
Atomization free energy at 298.15 K (kcal/mol): -1113.248029175