Molecule SMILES: c1c(c(coc1=O)F)F
Rotational constants A, B, C (GHz): 3.13612, 1.37061, 0.95377
Dipole moment mu (Debye): 2.5454
Isotropic polarizability alpha (Bohr^3): 57.55
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1059.2843
Zero-point vibrational energy (Hartree): 0.064157
Internal energy at 0 K (Hartree): -541.791814
Internal energy at 298.15 K (Hartree): -541.784967
Enthalpy at 298.15 K (Hartree): -541.784022
Free energy at 298.15 K (Hartree): -541.823438
Heat capacity at 298.15 K (cal/mol K): 25.43
Atomization energy at 0 K (kcal/mol): -1249.2386421101
Atomization energy at 298.15 K (kcal/mol): -1254.7193057161
Atomization enthalpy at 298.15 K (kcal/mol): -1260.643618185
Atomization free energy at 298.15 K (kcal/mol): -1172.718312123