Molecule SMILES: c1coc(c(c1=O)F)F
Rotational constants A, B, C (GHz): 2.38193, 1.84906, 1.04097
Dipole moment mu (Debye): 4.187
Isotropic polarizability alpha (Bohr^3): 56.74
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 989.7019
Zero-point vibrational energy (Hartree): 0.064644
Internal energy at 0 K (Hartree): -541.776407
Internal energy at 298.15 K (Hartree): -541.76957
Enthalpy at 298.15 K (Hartree): -541.768625
Free energy at 298.15 K (Hartree): -541.807971
Heat capacity at 298.15 K (cal/mol K): 25.17
Atomization energy at 0 K (kcal/mol): -1239.570610947
Atomization energy at 298.15 K (kcal/mol): -1245.0575496431
Atomization enthalpy at 298.15 K (kcal/mol): -1250.9818621121
Atomization free energy at 298.15 K (kcal/mol): -1163.01263042