Molecule SMILES: c1cc(=O)oc(c1F)O
Rotational constants A, B, C (GHz): 3.09427, 1.42543, 0.97588
Dipole moment mu (Debye): 1.7871
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1064.6755
Zero-point vibrational energy (Hartree): 0.076282
Internal energy at 0 K (Hartree): -517.779509
Internal energy at 298.15 K (Hartree): -517.772301
Enthalpy at 298.15 K (Hartree): -517.771357
Free energy at 298.15 K (Hartree): -517.811264
Heat capacity at 298.15 K (cal/mol K): 27.195
Atomization energy at 0 K (kcal/mol): -1338.076973767
Atomization energy at 298.15 K (kcal/mol): -1344.219659368
Atomization enthalpy at 298.15 K (kcal/mol): -1350.737595351
Atomization free energy at 298.15 K (kcal/mol): -1254.8661428221