Molecule SMILES: OC1=CNC(F)=CC1=N
Rotational constants A, B, C (GHz): 3.21937, 1.32042, 0.93637
Dipole moment mu (Debye): 5.2692
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1126.9642
Zero-point vibrational energy (Hartree): 0.101182
Internal energy at 0 K (Hartree): -477.993916
Internal energy at 298.15 K (Hartree): -477.986064
Enthalpy at 298.15 K (Hartree): -477.98512
Free energy at 298.15 K (Hartree): -478.026226
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1448.07741894
Atomization energy at 298.15 K (kcal/mol): -1455.5930942331
Atomization enthalpy at 298.15 K (kcal/mol): -1463.297022226
Atomization free energy at 298.15 K (kcal/mol): -1351.739727224