Molecule SMILES: c1c(c(c(=O)on1)F)F
Rotational constants A, B, C (GHz): 2.36343, 1.86491, 1.04239
Dipole moment mu (Debye): 3.7709
Isotropic polarizability alpha (Bohr^3): 53.95
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0955
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 972.3201
Zero-point vibrational energy (Hartree): 0.051795
Internal energy at 0 K (Hartree): -557.793701
Internal energy at 298.15 K (Hartree): -557.786875
Enthalpy at 298.15 K (Hartree): -557.785931
Free energy at 298.15 K (Hartree): -557.825374
Heat capacity at 298.15 K (cal/mol K): 24.645
Atomization energy at 0 K (kcal/mol): -1101.8185802491
Atomization energy at 298.15 K (kcal/mol): -1106.4232412911
Atomization enthalpy at 298.15 K (kcal/mol): -1111.7551852641
Atomization free energy at 298.15 K (kcal/mol): -1031.70637217