Molecule SMILES: CC(N)(CO)C(F)(F)F
Rotational constants A, B, C (GHz): 2.41124, 1.22208, 1.18552
Dipole moment mu (Debye): 1.7357
Isotropic polarizability alpha (Bohr^3): 56.86
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1113.3485
Zero-point vibrational energy (Hartree): 0.131408
Internal energy at 0 K (Hartree): -586.653385
Internal energy at 298.15 K (Hartree): -586.643896
Enthalpy at 298.15 K (Hartree): -586.642952
Free energy at 298.15 K (Hartree): -586.687427
Heat capacity at 298.15 K (cal/mol K): 35.306
Atomization energy at 0 K (kcal/mol): -1543.347717847
Atomization energy at 298.15 K (kcal/mol): -1552.50119163
Atomization enthalpy at 298.15 K (kcal/mol): -1561.984107638
Atomization free energy at 298.15 K (kcal/mol): -1428.010936138