Molecule SMILES: c1[nH]c(=O)c(c(n1)F)F
Rotational constants A, B, C (GHz): 2.41822, 1.86153, 1.05183
Dipole moment mu (Debye): 3.9927
Isotropic polarizability alpha (Bohr^3): 57.08
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 978.4064
Zero-point vibrational energy (Hartree): 0.066182
Internal energy at 0 K (Hartree): -537.990124
Internal energy at 298.15 K (Hartree): -537.983413
Enthalpy at 298.15 K (Hartree): -537.982469
Free energy at 298.15 K (Hartree): -538.02156
Heat capacity at 298.15 K (cal/mol K): 24.756
Atomization energy at 0 K (kcal/mol): -1212.8048420611
Atomization energy at 298.15 K (kcal/mol): -1218.3702193821
Atomization enthalpy at 298.15 K (kcal/mol): -1224.2951593601
Atomization free energy at 298.15 K (kcal/mol): -1135.8063502161