Molecule SMILES: Cc1c(=O)ccoc1F
Rotational constants A, B, C (GHz): 2.33844, 1.83696, 1.03532
Dipole moment mu (Debye): 2.8149
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1051.795
Zero-point vibrational energy (Hartree): 0.100315
Internal energy at 0 K (Hartree): -481.842136
Internal energy at 298.15 K (Hartree): -481.834428
Enthalpy at 298.15 K (Hartree): -481.833484
Free energy at 298.15 K (Hartree): -481.874673
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1513.709212759
Atomization energy at 298.15 K (kcal/mol): -1521.315876857
Atomization enthalpy at 298.15 K (kcal/mol): -1529.01980485
Atomization free energy at 298.15 K (kcal/mol): -1417.874155752