Molecule SMILES: N=C1N=CN=NN1C=O
Rotational constants A, B, C (GHz): 2.88972, 1.71897, 1.08029
Dipole moment mu (Debye): 2.9377
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.1248
HOMO-LUMO gap (Hartree): 0.1503
Electronic spatial extent r2 (Bohr^2): 996.1843
Zero-point vibrational energy (Hartree): 0.077862
Internal energy at 0 K (Hartree): -464.961718
Internal energy at 298.15 K (Hartree): -464.954441
Enthalpy at 298.15 K (Hartree): -464.953497
Free energy at 298.15 K (Hartree): -464.994724
Heat capacity at 298.15 K (cal/mol K): 25.516
Atomization energy at 0 K (kcal/mol): -1215.296052791
Atomization energy at 298.15 K (kcal/mol): -1221.394185253
Atomization enthalpy at 298.15 K (kcal/mol): -1227.912121236
Atomization free energy at 298.15 K (kcal/mol): -1132.010548275