Molecule SMILES: Cc1cc(coc1=O)F
Rotational constants A, B, C (GHz): 3.04745, 1.35715, 0.94441
Dipole moment mu (Debye): 2.8962
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1134.02
Zero-point vibrational energy (Hartree): 0.099744
Internal energy at 0 K (Hartree): -481.846475
Internal energy at 298.15 K (Hartree): -481.838826
Enthalpy at 298.15 K (Hartree): -481.837882
Free energy at 298.15 K (Hartree): -481.878773
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1516.4319743101
Atomization energy at 298.15 K (kcal/mol): -1524.0756614391
Atomization enthalpy at 298.15 K (kcal/mol): -1531.779589432
Atomization free energy at 298.15 K (kcal/mol): -1420.4469426521