Molecule SMILES: Cc1cc(c(=O)on1)F
Rotational constants A, B, C (GHz): 3.0815, 1.39906, 0.968
Dipole moment mu (Debye): 5.2962
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1114.5927
Zero-point vibrational energy (Hartree): 0.08732
Internal energy at 0 K (Hartree): -497.855548
Internal energy at 298.15 K (Hartree): -497.84794
Enthalpy at 298.15 K (Hartree): -497.846996
Free energy at 298.15 K (Hartree): -497.887885
Heat capacity at 298.15 K (cal/mol K): 27.844
Atomization energy at 0 K (kcal/mol): -1373.5211921231
Atomization energy at 298.15 K (kcal/mol): -1380.301426868
Atomization enthalpy at 298.15 K (kcal/mol): -1387.412358856
Atomization free energy at 298.15 K (kcal/mol): -1283.938007283