Molecule SMILES: c1cc(=O)oc(c1F)F
Rotational constants A, B, C (GHz): 3.06267, 1.41917, 0.96979
Dipole moment mu (Debye): 3.0891
Isotropic polarizability alpha (Bohr^3): 58.66
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1048.2072
Zero-point vibrational energy (Hartree): 0.06393
Internal energy at 0 K (Hartree): -541.794699
Internal energy at 298.15 K (Hartree): -541.787811
Enthalpy at 298.15 K (Hartree): -541.786867
Free energy at 298.15 K (Hartree): -541.826342
Heat capacity at 298.15 K (cal/mol K): 25.54
Atomization energy at 0 K (kcal/mol): -1251.0490055751
Atomization energy at 298.15 K (kcal/mol): -1256.5039413121
Atomization enthalpy at 298.15 K (kcal/mol): -1262.4288812901
Atomization free energy at 298.15 K (kcal/mol): -1174.540598259