Molecule SMILES: c1c(c(=O)oc(n1)F)F
Rotational constants A, B, C (GHz): 3.28819, 1.40388, 0.98384
Dipole moment mu (Debye): 2.0509
Isotropic polarizability alpha (Bohr^3): 53.11
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1014.4266
Zero-point vibrational energy (Hartree): 0.052885
Internal energy at 0 K (Hartree): -557.858481
Internal energy at 298.15 K (Hartree): -557.851865
Enthalpy at 298.15 K (Hartree): -557.850921
Free energy at 298.15 K (Hartree): -557.889967
Heat capacity at 298.15 K (cal/mol K): 24.02
Atomization energy at 0 K (kcal/mol): -1142.468613269
Atomization energy at 298.15 K (kcal/mol): -1147.205051201
Atomization enthalpy at 298.15 K (kcal/mol): -1152.536995174
Atomization free energy at 298.15 K (kcal/mol): -1072.239061007