Molecule SMILES: c1c(=O)c(con1)F
Rotational constants A, B, C (GHz): 3.37132, 2.29917, 1.36695
Dipole moment mu (Debye): 2.3205
Isotropic polarizability alpha (Bohr^3): 52.92
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 773.906
Zero-point vibrational energy (Hartree): 0.059838
Internal energy at 0 K (Hartree): -458.537149
Internal energy at 298.15 K (Hartree): -458.531185
Enthalpy at 298.15 K (Hartree): -458.530241
Free energy at 298.15 K (Hartree): -458.567477
Heat capacity at 298.15 K (cal/mol K): 21.793
Atomization energy at 0 K (kcal/mol): -1077.913624894
Atomization energy at 298.15 K (kcal/mol): -1083.059198694
Atomization enthalpy at 298.15 K (kcal/mol): -1088.391770176
Atomization free energy at 298.15 K (kcal/mol): -1009.56785465