Molecule SMILES: c1c(c(=O)onc1F)F
Rotational constants A, B, C (GHz): 3.12179, 1.3983, 0.96573
Dipole moment mu (Debye): 3.8372
Isotropic polarizability alpha (Bohr^3): 53.42
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.1001
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1031.5386
Zero-point vibrational energy (Hartree): 0.05181
Internal energy at 0 K (Hartree): -557.801051
Internal energy at 298.15 K (Hartree): -557.794316
Enthalpy at 298.15 K (Hartree): -557.793372
Free energy at 298.15 K (Hartree): -557.83265
Heat capacity at 298.15 K (cal/mol K): 24.62
Atomization energy at 0 K (kcal/mol): -1106.4307713991
Atomization energy at 298.15 K (kcal/mol): -1111.09253576
Atomization enthalpy at 298.15 K (kcal/mol): -1116.424479733
Atomization free energy at 298.15 K (kcal/mol): -1036.272127654