Molecule SMILES: c1coc(n1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.58349, 1.26876, 1.12081
Dipole moment mu (Debye): 2.9488
Isotropic polarizability alpha (Bohr^3): 49.26
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1006.6382
Zero-point vibrational energy (Hartree): 0.063353
Internal energy at 0 K (Hartree): -583.072142
Internal energy at 298.15 K (Hartree): -583.065147
Enthalpy at 298.15 K (Hartree): -583.064203
Free energy at 298.15 K (Hartree): -583.105363
Heat capacity at 298.15 K (cal/mol K): 24.643
Atomization energy at 0 K (kcal/mol): -1179.640363902
Atomization energy at 298.15 K (kcal/mol): -1185.0275286671
Atomization enthalpy at 298.15 K (kcal/mol): -1190.952468645
Atomization free energy at 298.15 K (kcal/mol): -1103.90128262