Molecule SMILES: FC1=C(F)C=CC(=N)O1
Rotational constants A, B, C (GHz): 3.02329, 1.42975, 0.9707
Dipole moment mu (Debye): 1.2711
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1067.0968
Zero-point vibrational energy (Hartree): 0.076162
Internal energy at 0 K (Hartree): -521.889869
Internal energy at 298.15 K (Hartree): -521.882818
Enthalpy at 298.15 K (Hartree): -521.881873
Free energy at 298.15 K (Hartree): -521.921646
Heat capacity at 298.15 K (cal/mol K): 26.493
Atomization energy at 0 K (kcal/mol): -1298.49809861
Atomization energy at 298.15 K (kcal/mol): -1304.7393031241
Atomization enthalpy at 298.15 K (kcal/mol): -1311.2566115981
Atomization free energy at 298.15 K (kcal/mol): -1215.3362133671