Molecule SMILES: c1c(=O)c(coc1F)F
Rotational constants A, B, C (GHz): 3.25714, 1.33111, 0.94494
Dipole moment mu (Debye): 3.4953
Isotropic polarizability alpha (Bohr^3): 56.45
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1061.4832
Zero-point vibrational energy (Hartree): 0.064663
Internal energy at 0 K (Hartree): -541.781905
Internal energy at 298.15 K (Hartree): -541.775142
Enthalpy at 298.15 K (Hartree): -541.774198
Free energy at 298.15 K (Hartree): -541.813434
Heat capacity at 298.15 K (cal/mol K): 25.105
Atomization energy at 0 K (kcal/mol): -1243.0206554291
Atomization energy at 298.15 K (kcal/mol): -1248.554029791
Atomization enthalpy at 298.15 K (kcal/mol): -1254.478969769
Atomization free energy at 298.15 K (kcal/mol): -1166.4407120871