Molecule SMILES: c1cc(=O)[nH]c(c1)F
Rotational constants A, B, C (GHz): 3.71784, 1.9386, 1.2742
Dipole moment mu (Debye): 3.1807
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 845.5908
Zero-point vibrational energy (Hartree): 0.085295
Internal energy at 0 K (Hartree): -422.69612
Internal energy at 298.15 K (Hartree): -422.690067
Enthalpy at 298.15 K (Hartree): -422.689123
Free energy at 298.15 K (Hartree): -422.726373
Heat capacity at 298.15 K (cal/mol K): 23.291
Atomization energy at 0 K (kcal/mol): -1314.0025909821
Atomization energy at 298.15 K (kcal/mol): -1320.8700494781
Atomization enthalpy at 298.15 K (kcal/mol): -1327.38861297
Atomization free energy at 298.15 K (kcal/mol): -1232.4948194631