Molecule SMILES: c1c(c[nH]c(=O)c1F)F
Rotational constants A, B, C (GHz): 3.06089, 1.33976, 0.93188
Dipole moment mu (Debye): 3.601
Isotropic polarizability alpha (Bohr^3): 61.72
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1088.9067
Zero-point vibrational energy (Hartree): 0.077335
Internal energy at 0 K (Hartree): -521.928256
Internal energy at 298.15 K (Hartree): -521.921362
Enthalpy at 298.15 K (Hartree): -521.920418
Free energy at 298.15 K (Hartree): -521.95977
Heat capacity at 298.15 K (cal/mol K): 26.247
Atomization energy at 0 K (kcal/mol): -1322.5862865931
Atomization energy at 298.15 K (kcal/mol): -1328.9260100201
Atomization enthalpy at 298.15 K (kcal/mol): -1335.4439460031
Atomization free energy at 298.15 K (kcal/mol): -1239.2593664831