Molecule SMILES: CN1N=CC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.62058, 1.33392, 0.98083
Dipole moment mu (Debye): 2.078
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1391
Electronic spatial extent r2 (Bohr^2): 1104.8118
Zero-point vibrational energy (Hartree): 0.089437
Internal energy at 0 K (Hartree): -448.927306
Internal energy at 298.15 K (Hartree): -448.919382
Enthalpy at 298.15 K (Hartree): -448.918438
Free energy at 298.15 K (Hartree): -448.960276
Heat capacity at 298.15 K (cal/mol K): 27.646
Atomization energy at 0 K (kcal/mol): -1342.306384427
Atomization energy at 298.15 K (kcal/mol): -1348.887698819
Atomization enthalpy at 298.15 K (kcal/mol): -1355.998630807
Atomization free energy at 298.15 K (kcal/mol): -1252.62091562