Molecule SMILES: N=C1C=NN(C=O)N=N1
Rotational constants A, B, C (GHz): 5.25828, 1.15404, 0.94634
Dipole moment mu (Debye): 2.4183
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.1009
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1120.7884
Zero-point vibrational energy (Hartree): 0.077604
Internal energy at 0 K (Hartree): -464.937633
Internal energy at 298.15 K (Hartree): -464.930444
Enthalpy at 298.15 K (Hartree): -464.9295
Free energy at 298.15 K (Hartree): -464.97015
Heat capacity at 298.15 K (cal/mol K): 25.64
Atomization energy at 0 K (kcal/mol): -1200.182498526
Atomization energy at 298.15 K (kcal/mol): -1206.33585178
Atomization enthalpy at 298.15 K (kcal/mol): -1212.853787763
Atomization free energy at 298.15 K (kcal/mol): -1116.590142109