Molecule SMILES: NC1=NC2=C(C1)ON=N2
Rotational constants A, B, C (GHz): 3.03947, 1.32804, 0.93011
Dipole moment mu (Debye): 5.0954
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1369
Electronic spatial extent r2 (Bohr^2): 1148.9216
Zero-point vibrational energy (Hartree): 0.089211
Internal energy at 0 K (Hartree): -448.939861
Internal energy at 298.15 K (Hartree): -448.931997
Enthalpy at 298.15 K (Hartree): -448.931053
Free energy at 298.15 K (Hartree): -448.972361
Heat capacity at 298.15 K (cal/mol K): 28.988
Atomization energy at 0 K (kcal/mol): -1350.184759922
Atomization energy at 298.15 K (kcal/mol): -1356.8037248541
Atomization enthalpy at 298.15 K (kcal/mol): -1363.914656842
Atomization free energy at 298.15 K (kcal/mol): -1260.204361885