Molecule SMILES: Cc1c(cc(=O)on1)F
Rotational constants A, B, C (GHz): 3.11227, 1.40299, 0.97288
Dipole moment mu (Debye): 4.5302
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1100.7447
Zero-point vibrational energy (Hartree): 0.087276
Internal energy at 0 K (Hartree): -497.860001
Internal energy at 298.15 K (Hartree): -497.852419
Enthalpy at 298.15 K (Hartree): -497.851474
Free energy at 298.15 K (Hartree): -497.892296
Heat capacity at 298.15 K (cal/mol K): 27.864
Atomization energy at 0 K (kcal/mol): -1376.3154897001
Atomization energy at 298.15 K (kcal/mol): -1383.112039679
Atomization enthalpy at 298.15 K (kcal/mol): -1390.222344158
Atomization free energy at 298.15 K (kcal/mol): -1286.705949482