Molecule SMILES: N=C1ON=NC(=N)C=C1
Rotational constants A, B, C (GHz): 3.51804, 1.452, 1.10883
Dipole moment mu (Debye): 1.3796
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.1093
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1022.8021
Zero-point vibrational energy (Hartree): 0.08827
Internal energy at 0 K (Hartree): -448.86089
Internal energy at 298.15 K (Hartree): -448.853365
Enthalpy at 298.15 K (Hartree): -448.852421
Free energy at 298.15 K (Hartree): -448.89323
Heat capacity at 298.15 K (cal/mol K): 27.822
Atomization energy at 0 K (kcal/mol): -1300.629746683
Atomization energy at 298.15 K (kcal/mol): -1307.461437166
Atomization enthalpy at 298.15 K (kcal/mol): -1314.572369154
Atomization free energy at 298.15 K (kcal/mol): -1210.548947206