Molecule SMILES: c1c(c[nH]c(=O)c1F)O
Rotational constants A, B, C (GHz): 3.0536, 1.37223, 0.94677
Dipole moment mu (Debye): 5.5089
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1108.3602
Zero-point vibrational energy (Hartree): 0.089516
Internal energy at 0 K (Hartree): -497.904759
Internal energy at 298.15 K (Hartree): -497.897407
Enthalpy at 298.15 K (Hartree): -497.896463
Free energy at 298.15 K (Hartree): -497.936514
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1404.4015375221
Atomization energy at 298.15 K (kcal/mol): -1411.342414571
Atomization enthalpy at 298.15 K (kcal/mol): -1418.453346559
Atomization free energy at 298.15 K (kcal/mol): -1314.453142444