Molecule SMILES: c1coc(=O)cc1F
Rotational constants A, B, C (GHz): 4.00691, 1.85257, 1.26685
Dipole moment mu (Debye): 3.829
Isotropic polarizability alpha (Bohr^3): 56.25
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 834.715
Zero-point vibrational energy (Hartree): 0.07222
Internal energy at 0 K (Hartree): -442.560089
Internal energy at 298.15 K (Hartree): -442.554095
Enthalpy at 298.15 K (Hartree): -442.553151
Free energy at 298.15 K (Hartree): -442.590405
Heat capacity at 298.15 K (cal/mol K): 22.518
Atomization energy at 0 K (kcal/mol): -1240.9128526981
Atomization energy at 298.15 K (kcal/mol): -1246.9287814811
Atomization enthalpy at 298.15 K (kcal/mol): -1252.854348968
Atomization free energy at 298.15 K (kcal/mol): -1166.182178379