Molecule SMILES: c1cc(c(nc1)F)CO
Rotational constants A, B, C (GHz): 2.58478, 1.50638, 0.95738
Dipole moment mu (Debye): 2.6715
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1138.6751
Zero-point vibrational energy (Hartree): 0.113307
Internal energy at 0 K (Hartree): -461.969326
Internal energy at 298.15 K (Hartree): -461.961563
Enthalpy at 298.15 K (Hartree): -461.960619
Free energy at 298.15 K (Hartree): -462.002233
Heat capacity at 298.15 K (cal/mol K): 28.479
Atomization energy at 0 K (kcal/mol): -1581.2511439741
Atomization energy at 298.15 K (kcal/mol): -1589.7118478211
Atomization enthalpy at 298.15 K (kcal/mol): -1598.0087718191
Atomization free energy at 298.15 K (kcal/mol): -1478.910701164