Molecule SMILES: N=C1NN=NNC1=O
Rotational constants A, B, C (GHz): 3.41574, 2.46885, 1.43305
Dipole moment mu (Debye): 2.8232
Isotropic polarizability alpha (Bohr^3): 57.99
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 766.5885
Zero-point vibrational energy (Hartree): 0.073994
Internal energy at 0 K (Hartree): -426.86978
Internal energy at 298.15 K (Hartree): -426.86346
Enthalpy at 298.15 K (Hartree): -426.862516
Free energy at 298.15 K (Hartree): -426.900551
Heat capacity at 298.15 K (cal/mol K): 23.108
Atomization energy at 0 K (kcal/mol): -1061.452181297
Atomization energy at 298.15 K (kcal/mol): -1067.261659619
Atomization enthalpy at 298.15 K (kcal/mol): -1073.187227106
Atomization free energy at 298.15 K (kcal/mol): -985.891312571