Molecule SMILES: c1cc(cc(c1)F)CO
Rotational constants A, B, C (GHz): 3.53627, 1.05171, 0.82631
Dipole moment mu (Debye): 0.8011
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1300.3332
Zero-point vibrational energy (Hartree): 0.124987
Internal energy at 0 K (Hartree): -445.914131
Internal energy at 298.15 K (Hartree): -445.90636
Enthalpy at 298.15 K (Hartree): -445.905416
Free energy at 298.15 K (Hartree): -445.946952
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1695.2199560631
Atomization energy at 298.15 K (kcal/mol): -1704.5648200911
Atomization enthalpy at 298.15 K (kcal/mol): -1713.4547400941
Atomization free energy at 298.15 K (kcal/mol): -1586.4481735121