Molecule SMILES: FC1=CC(F)=NNC1=N
Rotational constants A, B, C (GHz): 3.13017, 1.36929, 0.95258
Dipole moment mu (Debye): 1.1723
Isotropic polarizability alpha (Bohr^3): 62.59
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1073.3254
Zero-point vibrational energy (Hartree): 0.077468
Internal energy at 0 K (Hartree): -518.05717
Internal energy at 298.15 K (Hartree): -518.050191
Enthalpy at 298.15 K (Hartree): -518.049247
Free energy at 298.15 K (Hartree): -518.088823
Heat capacity at 298.15 K (cal/mol K): 26.468
Atomization energy at 0 K (kcal/mol): -1242.6058719801
Atomization energy at 298.15 K (kcal/mol): -1248.8916296331
Atomization enthalpy at 298.15 K (kcal/mol): -1255.4095656161
Atomization free energy at 298.15 K (kcal/mol): -1159.0059854551