Molecule SMILES: FC1=CC(F)=CC(=N)N1
Rotational constants A, B, C (GHz): 1.94493, 1.73986, 0.91835
Dipole moment mu (Debye): 3.1487
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1120.7759
Zero-point vibrational energy (Hartree): 0.08899
Internal energy at 0 K (Hartree): -502.033719
Internal energy at 298.15 K (Hartree): -502.026589
Enthalpy at 298.15 K (Hartree): -502.025645
Free energy at 298.15 K (Hartree): -502.065419
Heat capacity at 298.15 K (cal/mol K): 27.62
Atomization energy at 0 K (kcal/mol): -1376.4943297651
Atomization energy at 298.15 K (kcal/mol): -1383.5745138121
Atomization enthalpy at 298.15 K (kcal/mol): -1390.6854458001
Atomization free energy at 298.15 K (kcal/mol): -1286.5465621961