Molecule SMILES: NC1=NNC(OC=N)=C1
Rotational constants A, B, C (GHz): 5.38644, 0.87854, 0.76524
Dipole moment mu (Debye): 1.9295
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1408.0813
Zero-point vibrational energy (Hartree): 0.114032
Internal energy at 0 K (Hartree): -450.13415
Internal energy at 298.15 K (Hartree): -450.125763
Enthalpy at 298.15 K (Hartree): -450.124819
Free energy at 298.15 K (Hartree): -450.167704
Heat capacity at 298.15 K (cal/mol K): 30.478
Atomization energy at 0 K (kcal/mol): -1471.760236109
Atomization energy at 298.15 K (kcal/mol): -1479.828119322
Atomization enthalpy at 298.15 K (kcal/mol): -1488.12504332
Atomization free energy at 298.15 K (kcal/mol): -1369.070270786