Molecule SMILES: N=C1N=CN(C=O)N=N1
Rotational constants A, B, C (GHz): 5.10628, 1.16093, 0.96168
Dipole moment mu (Debye): 2.8256
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.1014
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1110.6753
Zero-point vibrational energy (Hartree): 0.077698
Internal energy at 0 K (Hartree): -464.958803
Internal energy at 298.15 K (Hartree): -464.951633
Enthalpy at 298.15 K (Hartree): -464.950688
Free energy at 298.15 K (Hartree): -464.991186
Heat capacity at 298.15 K (cal/mol K): 25.622
Atomization energy at 0 K (kcal/mol): -1213.466864056
Atomization energy at 298.15 K (kcal/mol): -1219.632139981
Atomization enthalpy at 298.15 K (kcal/mol): -1226.149448455
Atomization free energy at 298.15 K (kcal/mol): -1129.790421433