Molecule SMILES: Cc1cc(cc(=O)[nH]1)F
Rotational constants A, B, C (GHz): 1.9439, 1.73723, 0.92265
Dipole moment mu (Debye): 4.6302
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1175.7089
Zero-point vibrational energy (Hartree): 0.112908
Internal energy at 0 K (Hartree): -461.994979
Internal energy at 298.15 K (Hartree): -461.987237
Enthalpy at 298.15 K (Hartree): -461.986293
Free energy at 298.15 K (Hartree): -462.027364
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -1597.3486323511
Atomization energy at 298.15 K (kcal/mol): -1605.8225138871
Atomization enthalpy at 298.15 K (kcal/mol): -1614.1194378851
Atomization free energy at 298.15 K (kcal/mol): -1494.6806298431