Molecule SMILES: N=C1NN=NC(=O)O1
Rotational constants A, B, C (GHz): 4.09515, 2.15366, 1.4114
Dipole moment mu (Debye): 3.243
Isotropic polarizability alpha (Bohr^3): 53.82
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.106
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 768.0686
Zero-point vibrational energy (Hartree): 0.061051
Internal energy at 0 K (Hartree): -446.767404
Internal energy at 298.15 K (Hartree): -446.761197
Enthalpy at 298.15 K (Hartree): -446.760253
Free energy at 298.15 K (Hartree): -446.798442
Heat capacity at 298.15 K (cal/mol K): 22.012
Atomization energy at 0 K (kcal/mol): -1009.481258408
Atomization energy at 298.15 K (kcal/mol): -1014.473092503
Atomization enthalpy at 298.15 K (kcal/mol): -1019.805663985
Atomization free energy at 298.15 K (kcal/mol): -940.825498718