Molecule SMILES: NC1=CC(=N)NN=N1
Rotational constants A, B, C (GHz): 4.15564, 1.91472, 1.31162
Dipole moment mu (Debye): 1.6512
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 859.852
Zero-point vibrational energy (Hartree): 0.097886
Internal energy at 0 K (Hartree): -390.947071
Internal energy at 298.15 K (Hartree): -390.940375
Enthalpy at 298.15 K (Hartree): -390.939431
Free energy at 298.15 K (Hartree): -390.977691
Heat capacity at 298.15 K (cal/mol K): 25.881
Atomization energy at 0 K (kcal/mol): -1246.286212265
Atomization energy at 298.15 K (kcal/mol): -1253.6374802
Atomization enthalpy at 298.15 K (kcal/mol): -1260.749039697
Atomization free energy at 298.15 K (kcal/mol): -1157.51565158