Molecule SMILES: c1c(=O)c(noc1F)F
Rotational constants A, B, C (GHz): 3.28084, 1.3759, 0.96937
Dipole moment mu (Debye): 2.4266
Isotropic polarizability alpha (Bohr^3): 53.29
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1027.2099
Zero-point vibrational energy (Hartree): 0.05203
Internal energy at 0 K (Hartree): -557.793085
Internal energy at 298.15 K (Hartree): -557.786392
Enthalpy at 298.15 K (Hartree): -557.785447
Free energy at 298.15 K (Hartree): -557.82464
Heat capacity at 298.15 K (cal/mol K): 24.453
Atomization energy at 0 K (kcal/mol): -1101.4320347051
Atomization energy at 298.15 K (kcal/mol): -1106.1201544441
Atomization enthalpy at 298.15 K (kcal/mol): -1111.451470908
Atomization free energy at 298.15 K (kcal/mol): -1031.2457805641