Molecule SMILES: FC1=CC=C(F)C(=N)O1
Rotational constants A, B, C (GHz): 3.2047, 1.36645, 0.95798
Dipole moment mu (Debye): 2.8913
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1067.3693
Zero-point vibrational energy (Hartree): 0.076397
Internal energy at 0 K (Hartree): -521.896842
Internal energy at 298.15 K (Hartree): -521.889891
Enthalpy at 298.15 K (Hartree): -521.888947
Free energy at 298.15 K (Hartree): -521.928513
Heat capacity at 298.15 K (cal/mol K): 26.274
Atomization energy at 0 K (kcal/mol): -1302.8737188671
Atomization energy at 298.15 K (kcal/mol): -1309.1776742811
Atomization enthalpy at 298.15 K (kcal/mol): -1315.6956102641
Atomization free energy at 298.15 K (kcal/mol): -1219.64531767