Molecule SMILES: FC(F)(F)C1COC=N1
Rotational constants A, B, C (GHz): 3.23355, 1.30378, 1.15828
Dipole moment mu (Debye): 2.3085
Isotropic polarizability alpha (Bohr^3): 50.79
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1005.3611
Zero-point vibrational energy (Hartree): 0.087097
Internal energy at 0 K (Hartree): -584.265469
Internal energy at 298.15 K (Hartree): -584.258047
Enthalpy at 298.15 K (Hartree): -584.257103
Free energy at 298.15 K (Hartree): -584.298462
Heat capacity at 298.15 K (cal/mol K): 26.35
Atomization energy at 0 K (kcal/mol): -1300.6121764311
Atomization energy at 298.15 K (kcal/mol): -1307.5085003411
Atomization enthalpy at 298.15 K (kcal/mol): -1314.6194323291
Atomization free energy at 298.15 K (kcal/mol): -1211.359061325