Molecule SMILES: c1c[nH]c(=O)c(c1F)F
Rotational constants A, B, C (GHz): 2.35105, 1.8296, 1.0289
Dipole moment mu (Debye): 5.091
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1011.8743
Zero-point vibrational energy (Hartree): 0.077461
Internal energy at 0 K (Hartree): -521.930546
Internal energy at 298.15 K (Hartree): -521.923604
Enthalpy at 298.15 K (Hartree): -521.92266
Free energy at 298.15 K (Hartree): -521.962074
Heat capacity at 298.15 K (cal/mol K): 26.203
Atomization energy at 0 K (kcal/mol): -1324.0232822031
Atomization energy at 298.15 K (kcal/mol): -1330.332885198
Atomization enthalpy at 298.15 K (kcal/mol): -1336.850821181
Atomization free energy at 298.15 K (kcal/mol): -1240.7051472191