Molecule SMILES: c1c(=O)c(c(on1)F)F
Rotational constants A, B, C (GHz): 2.35079, 1.88313, 1.04556
Dipole moment mu (Debye): 1.6108
Isotropic polarizability alpha (Bohr^3): 54.19
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 970.8755
Zero-point vibrational energy (Hartree): 0.051764
Internal energy at 0 K (Hartree): -557.779473
Internal energy at 298.15 K (Hartree): -557.772638
Enthalpy at 298.15 K (Hartree): -557.771694
Free energy at 298.15 K (Hartree): -557.811144
Heat capacity at 298.15 K (cal/mol K): 24.642
Atomization energy at 0 K (kcal/mol): -1092.8903821971
Atomization energy at 298.15 K (kcal/mol): -1097.4893956581
Atomization enthalpy at 298.15 K (kcal/mol): -1102.8213396311
Atomization free energy at 298.15 K (kcal/mol): -1022.7769191