Molecule SMILES: c1c(c(c(=O)[nH]n1)F)F
Rotational constants A, B, C (GHz): 2.35758, 1.85672, 1.03869
Dipole moment mu (Debye): 2.8855
Isotropic polarizability alpha (Bohr^3): 57.46
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 987.9193
Zero-point vibrational energy (Hartree): 0.065714
Internal energy at 0 K (Hartree): -537.954441
Internal energy at 298.15 K (Hartree): -537.947642
Enthalpy at 298.15 K (Hartree): -537.946698
Free energy at 298.15 K (Hartree): -537.985949
Heat capacity at 298.15 K (cal/mol K): 25.066
Atomization energy at 0 K (kcal/mol): -1190.413438414
Atomization energy at 298.15 K (kcal/mol): -1195.923594943
Atomization enthalpy at 298.15 K (kcal/mol): -1201.848534921
Atomization free energy at 298.15 K (kcal/mol): -1113.460127217