Molecule SMILES: c1c(=O)c(c[nH]c1F)O
Rotational constants A, B, C (GHz): 3.23956, 1.32334, 0.93954
Dipole moment mu (Debye): 6.707
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1106.7957
Zero-point vibrational energy (Hartree): 0.089166
Internal energy at 0 K (Hartree): -497.893987
Internal energy at 298.15 K (Hartree): -497.886474
Enthalpy at 298.15 K (Hartree): -497.88553
Free energy at 298.15 K (Hartree): -497.925883
Heat capacity at 298.15 K (cal/mol K): 28.62
Atomization energy at 0 K (kcal/mol): -1397.642010574
Atomization energy at 298.15 K (kcal/mol): -1404.481858674
Atomization enthalpy at 298.15 K (kcal/mol): -1411.592790662
Atomization free energy at 298.15 K (kcal/mol): -1307.782094265