Molecule SMILES: C1C2NC2C2=C1NN=N2
Rotational constants A, B, C (GHz): 4.06599, 1.58574, 1.24178
Dipole moment mu (Debye): 4.9898
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 952.1422
Zero-point vibrational energy (Hartree): 0.117198
Internal energy at 0 K (Hartree): -412.955324
Internal energy at 298.15 K (Hartree): -412.949188
Enthalpy at 298.15 K (Hartree): -412.948244
Free energy at 298.15 K (Hartree): -412.985757
Heat capacity at 298.15 K (cal/mol K): 24.825
Atomization energy at 0 K (kcal/mol): -1496.2211644381
Atomization energy at 298.15 K (kcal/mol): -1505.702197919
Atomization enthalpy at 298.15 K (kcal/mol): -1513.999121917
Atomization free energy at 298.15 K (kcal/mol): -1391.828767198