Molecule SMILES: Cc1cc(=O)cc([nH]1)F
Rotational constants A, B, C (GHz): 1.86666, 1.80555, 0.92308
Dipole moment mu (Debye): 6.2155
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1176.3716
Zero-point vibrational energy (Hartree): 0.112475
Internal energy at 0 K (Hartree): -461.977471
Internal energy at 298.15 K (Hartree): -461.96953
Enthalpy at 298.15 K (Hartree): -461.968586
Free energy at 298.15 K (Hartree): -462.010001
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1586.3622047791
Atomization energy at 298.15 K (kcal/mol): -1594.7112120241
Atomization enthalpy at 298.15 K (kcal/mol): -1603.0081360221
Atomization free energy at 298.15 K (kcal/mol): -1483.785191076