Molecule SMILES: Cc1cc(=O)c(c[nH]1)F
Rotational constants A, B, C (GHz): 3.15947, 1.31605, 0.93448
Dipole moment mu (Debye): 7.4125
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1171.6398
Zero-point vibrational energy (Hartree): 0.112743
Internal energy at 0 K (Hartree): -461.96971
Internal energy at 298.15 K (Hartree): -461.961746
Enthalpy at 298.15 K (Hartree): -461.960802
Free energy at 298.15 K (Hartree): -462.002299
Heat capacity at 298.15 K (cal/mol K): 29.772
Atomization energy at 0 K (kcal/mol): -1581.4921074301
Atomization energy at 298.15 K (kcal/mol): -1589.826681968
Atomization enthalpy at 298.15 K (kcal/mol): -1598.1236059661
Atomization free energy at 298.15 K (kcal/mol): -1478.952116758