Molecule SMILES: Cc1cc(cc(=O)o1)F
Rotational constants A, B, C (GHz): 2.0307, 1.72653, 0.93857
Dipole moment mu (Debye): 4.1551
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1146.4325
Zero-point vibrational energy (Hartree): 0.099612
Internal energy at 0 K (Hartree): -481.861099
Internal energy at 298.15 K (Hartree): -481.853427
Enthalpy at 298.15 K (Hartree): -481.852482
Free energy at 298.15 K (Hartree): -481.893484
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1525.6086659261
Atomization energy at 298.15 K (kcal/mol): -1533.2379203481
Atomization enthalpy at 298.15 K (kcal/mol): -1540.9412208321
Atomization free energy at 298.15 K (kcal/mol): -1429.6782275511