Molecule SMILES: Cc1ccc(c(=O)o1)F
Rotational constants A, B, C (GHz): 3.17939, 1.37797, 0.96708
Dipole moment mu (Debye): 5.0603
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1127.9088
Zero-point vibrational energy (Hartree): 0.099757
Internal energy at 0 K (Hartree): -481.852083
Internal energy at 298.15 K (Hartree): -481.844413
Enthalpy at 298.15 K (Hartree): -481.843469
Free energy at 298.15 K (Hartree): -481.884415
Heat capacity at 298.15 K (cal/mol K): 28.447
Atomization energy at 0 K (kcal/mol): -1519.9510447821
Atomization energy at 298.15 K (kcal/mol): -1527.5815542221
Atomization enthalpy at 298.15 K (kcal/mol): -1535.2854822151
Atomization free energy at 298.15 K (kcal/mol): -1423.9873484301