Molecule SMILES: Cc1cc(=O)cc(o1)F
Rotational constants A, B, C (GHz): 1.97064, 1.79266, 0.94423
Dipole moment mu (Debye): 3.9755
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1142.9075
Zero-point vibrational energy (Hartree): 0.100021
Internal energy at 0 K (Hartree): -481.845841
Internal energy at 298.15 K (Hartree): -481.838229
Enthalpy at 298.15 K (Hartree): -481.837285
Free energy at 298.15 K (Hartree): -481.87816
Heat capacity at 298.15 K (cal/mol K): 28.259
Atomization energy at 0 K (kcal/mol): -1516.0341336041
Atomization energy at 298.15 K (kcal/mol): -1523.7010385661
Atomization enthalpy at 298.15 K (kcal/mol): -1531.4049665591
Atomization free energy at 298.15 K (kcal/mol): -1420.062279635