Molecule SMILES: N=C1NN=NC(=O)N=C1
Rotational constants A, B, C (GHz): 3.1815, 1.59238, 1.22021
Dipole moment mu (Debye): 4.0234
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 951.7773
Zero-point vibrational energy (Hartree): 0.078213
Internal energy at 0 K (Hartree): -464.942789
Internal energy at 298.15 K (Hartree): -464.935686
Enthalpy at 298.15 K (Hartree): -464.934742
Free energy at 298.15 K (Hartree): -464.974774
Heat capacity at 298.15 K (cal/mol K): 25.994
Atomization energy at 0 K (kcal/mol): -1203.41793493
Atomization energy at 298.15 K (kcal/mol): -1209.625253958
Atomization enthalpy at 298.15 K (kcal/mol): -1216.143189941
Atomization free energy at 298.15 K (kcal/mol): -1119.491743725