Molecule SMILES: NC1=NC(F)=NC(=N)N1
Rotational constants A, B, C (GHz): 2.02424, 1.9673, 0.99797
Dipole moment mu (Debye): 5.7263
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1066.4832
Zero-point vibrational energy (Hartree): 0.091587
Internal energy at 0 K (Hartree): -490.280075
Internal energy at 298.15 K (Hartree): -490.272701
Enthalpy at 298.15 K (Hartree): -490.271757
Free energy at 298.15 K (Hartree): -490.312007
Heat capacity at 298.15 K (cal/mol K): 27.824
Atomization energy at 0 K (kcal/mol): -1318.165485688
Atomization energy at 298.15 K (kcal/mol): -1325.091302521
Atomization enthalpy at 298.15 K (kcal/mol): -1332.202234509
Atomization free energy at 298.15 K (kcal/mol): -1227.607779371