Molecule SMILES: Cc1c(=O)c(con1)F
Rotational constants A, B, C (GHz): 2.45887, 1.74713, 1.02782
Dipole moment mu (Debye): 1.8256
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1048.5758
Zero-point vibrational energy (Hartree): 0.087412
Internal energy at 0 K (Hartree): -497.83794
Internal energy at 298.15 K (Hartree): -497.830342
Enthalpy at 298.15 K (Hartree): -497.829398
Free energy at 298.15 K (Hartree): -497.870232
Heat capacity at 298.15 K (cal/mol K): 27.845
Atomization energy at 0 K (kcal/mol): -1362.4720136511
Atomization energy at 298.15 K (kcal/mol): -1369.258523486
Atomization enthalpy at 298.15 K (kcal/mol): -1376.3694554741
Atomization free energy at 298.15 K (kcal/mol): -1272.860590906