Molecule SMILES: c1cc(ccc1CO)F
Rotational constants A, B, C (GHz): 4.75026, 0.93778, 0.79232
Dipole moment mu (Debye): 2.691
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1344.1075
Zero-point vibrational energy (Hartree): 0.124605
Internal energy at 0 K (Hartree): -445.912031
Internal energy at 298.15 K (Hartree): -445.904088
Enthalpy at 298.15 K (Hartree): -445.903144
Free energy at 298.15 K (Hartree): -445.945277
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1693.9021871631
Atomization energy at 298.15 K (kcal/mol): -1703.139119643
Atomization enthalpy at 298.15 K (kcal/mol): -1712.029039646
Atomization free energy at 298.15 K (kcal/mol): -1585.397095937