Molecule SMILES: c1conc(c1=O)F
Rotational constants A, B, C (GHz): 3.3853, 2.39488, 1.40262
Dipole moment mu (Debye): 3.6649
Isotropic polarizability alpha (Bohr^3): 52.3
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 761.2083
Zero-point vibrational energy (Hartree): 0.060067
Internal energy at 0 K (Hartree): -458.545467
Internal energy at 298.15 K (Hartree): -458.539565
Enthalpy at 298.15 K (Hartree): -458.53862
Free energy at 298.15 K (Hartree): -458.575726
Heat capacity at 298.15 K (cal/mol K): 21.673
Atomization energy at 0 K (kcal/mol): -1083.133244756
Atomization energy at 298.15 K (kcal/mol): -1088.317724114
Atomization enthalpy at 298.15 K (kcal/mol): -1093.649668087
Atomization free energy at 298.15 K (kcal/mol): -1014.744176391