Molecule SMILES: FC1=NNC(=N)NC1=N
Rotational constants A, B, C (GHz): 3.23604, 1.44811, 1.00042
Dipole moment mu (Debye): 2.2865
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1062.8674
Zero-point vibrational energy (Hartree): 0.090935
Internal energy at 0 K (Hartree): -490.220651
Internal energy at 298.15 K (Hartree): -490.213193
Enthalpy at 298.15 K (Hartree): -490.212248
Free energy at 298.15 K (Hartree): -490.253
Heat capacity at 298.15 K (cal/mol K): 27.953
Atomization energy at 0 K (kcal/mol): -1280.876390872
Atomization energy at 298.15 K (kcal/mol): -1287.749496949
Atomization enthalpy at 298.15 K (kcal/mol): -1294.859801428
Atomization free energy at 298.15 K (kcal/mol): -1190.580355808