Molecule SMILES: c1cc(oc(=O)c1O)F
Rotational constants A, B, C (GHz): 3.32394, 1.39177, 0.98101
Dipole moment mu (Debye): 2.7163
Isotropic polarizability alpha (Bohr^3): 62.07
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1058.0178
Zero-point vibrational energy (Hartree): 0.077239
Internal energy at 0 K (Hartree): -517.787527
Internal energy at 298.15 K (Hartree): -517.780625
Enthalpy at 298.15 K (Hartree): -517.779681
Free energy at 298.15 K (Hartree): -517.818962
Heat capacity at 298.15 K (cal/mol K): 26.325
Atomization energy at 0 K (kcal/mol): -1343.108340929
Atomization energy at 298.15 K (kcal/mol): -1349.443044284
Atomization enthalpy at 298.15 K (kcal/mol): -1355.960980267
Atomization free energy at 298.15 K (kcal/mol): -1259.6967071041