Molecule SMILES: c1cc(nc(c1N)F)O
Rotational constants A, B, C (GHz): 3.15054, 1.39121, 0.96613
Dipole moment mu (Debye): 2.2674
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1112.849
Zero-point vibrational energy (Hartree): 0.102169
Internal energy at 0 K (Hartree): -478.043626
Internal energy at 298.15 K (Hartree): -478.036181
Enthalpy at 298.15 K (Hartree): -478.035237
Free energy at 298.15 K (Hartree): -478.075307
Heat capacity at 298.15 K (cal/mol K): 29.046
Atomization energy at 0 K (kcal/mol): -1479.2708913301
Atomization energy at 298.15 K (kcal/mol): -1487.041962786
Atomization enthalpy at 298.15 K (kcal/mol): -1494.7458907791
Atomization free energy at 298.15 K (kcal/mol): -1382.538496453