Molecule SMILES: N=C1NN=NC(C=O)=N1
Rotational constants A, B, C (GHz): 3.2689, 1.37771, 0.96922
Dipole moment mu (Debye): 2.1019
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.1287
HOMO-LUMO gap (Hartree): 0.1397
Electronic spatial extent r2 (Bohr^2): 1093.8128
Zero-point vibrational energy (Hartree): 0.078151
Internal energy at 0 K (Hartree): -464.957511
Internal energy at 298.15 K (Hartree): -464.950191
Enthalpy at 298.15 K (Hartree): -464.949247
Free energy at 298.15 K (Hartree): -464.990146
Heat capacity at 298.15 K (cal/mol K): 25.776
Atomization energy at 0 K (kcal/mol): -1212.656122428
Atomization energy at 298.15 K (kcal/mol): -1218.727272003
Atomization enthalpy at 298.15 K (kcal/mol): -1225.245207986
Atomization free energy at 298.15 K (kcal/mol): -1129.137812073