Molecule SMILES: c1cc(oc(=O)c1F)O
Rotational constants A, B, C (GHz): 3.2052, 1.40058, 0.97467
Dipole moment mu (Debye): 3.7809
Isotropic polarizability alpha (Bohr^3): 62.87
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1067.0471
Zero-point vibrational energy (Hartree): 0.076576
Internal energy at 0 K (Hartree): -517.783946
Internal energy at 298.15 K (Hartree): -517.776812
Enthalpy at 298.15 K (Hartree): -517.775868
Free energy at 298.15 K (Hartree): -517.815634
Heat capacity at 298.15 K (cal/mol K): 26.956
Atomization energy at 0 K (kcal/mol): -1340.8612312001
Atomization energy at 298.15 K (kcal/mol): -1347.050352467
Atomization enthalpy at 298.15 K (kcal/mol): -1353.56828845
Atomization free energy at 298.15 K (kcal/mol): -1257.6083571521