Molecule SMILES: N=C1NN=NC(=N)C=N1
Rotational constants A, B, C (GHz): 3.49702, 1.46315, 1.03819
Dipole moment mu (Debye): 0.6806
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.1022
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1050.331
Zero-point vibrational energy (Hartree): 0.091218
Internal energy at 0 K (Hartree): -445.051471
Internal energy at 298.15 K (Hartree): -445.044174
Enthalpy at 298.15 K (Hartree): -445.04323
Free energy at 298.15 K (Hartree): -445.085106
Heat capacity at 298.15 K (cal/mol K): 26.356
Atomization energy at 0 K (kcal/mol): -1259.345929573
Atomization energy at 298.15 K (kcal/mol): -1266.320064599
Atomization enthalpy at 298.15 K (kcal/mol): -1273.430996587
Atomization free energy at 298.15 K (kcal/mol): -1169.717564085