Molecule SMILES: CN1C=NC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.62744, 1.34814, 0.98903
Dipole moment mu (Debye): 3.33
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1414
Electronic spatial extent r2 (Bohr^2): 1098.7892
Zero-point vibrational energy (Hartree): 0.089699
Internal energy at 0 K (Hartree): -448.948899
Internal energy at 298.15 K (Hartree): -448.941001
Enthalpy at 298.15 K (Hartree): -448.940057
Free energy at 298.15 K (Hartree): -448.981912
Heat capacity at 298.15 K (cal/mol K): 27.466
Atomization energy at 0 K (kcal/mol): -1355.856186264
Atomization energy at 298.15 K (kcal/mol): -1362.4538158901
Atomization enthalpy at 298.15 K (kcal/mol): -1369.564747878
Atomization free energy at 298.15 K (kcal/mol): -1266.197700344