Molecule SMILES: N=C1NN=NN1C=O
Rotational constants A, B, C (GHz): 3.7605, 2.07941, 1.339
Dipole moment mu (Debye): 4.8996
Isotropic polarizability alpha (Bohr^3): 56.33
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 813.2708
Zero-point vibrational energy (Hartree): 0.072697
Internal energy at 0 K (Hartree): -426.878733
Internal energy at 298.15 K (Hartree): -426.872054
Enthalpy at 298.15 K (Hartree): -426.87111
Free energy at 298.15 K (Hartree): -426.909816
Heat capacity at 298.15 K (cal/mol K): 23.506
Atomization energy at 0 K (kcal/mol): -1067.070269374
Atomization energy at 298.15 K (kcal/mol): -1072.654471965
Atomization enthalpy at 298.15 K (kcal/mol): -1078.580039452
Atomization free energy at 298.15 K (kcal/mol): -991.705183456