Molecule SMILES: Cc1cc(=O)oc(n1)F
Rotational constants A, B, C (GHz): 2.03014, 1.84553, 0.9725
Dipole moment mu (Debye): 3.1915
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1104.7486
Zero-point vibrational energy (Hartree): 0.08822
Internal energy at 0 K (Hartree): -497.924186
Internal energy at 298.15 K (Hartree): -497.916701
Enthalpy at 298.15 K (Hartree): -497.915757
Free energy at 298.15 K (Hartree): -497.956486
Heat capacity at 298.15 K (cal/mol K): 27.269
Atomization energy at 0 K (kcal/mol): -1416.5921548651
Atomization energy at 298.15 K (kcal/mol): -1423.449573217
Atomization enthalpy at 298.15 K (kcal/mol): -1430.560505205
Atomization free energy at 298.15 K (kcal/mol): -1326.985752192