Molecule SMILES: C1CN1C(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.82052, 1.33688, 1.11152
Dipole moment mu (Debye): 3.6058
Isotropic polarizability alpha (Bohr^3): 53.05
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1053.5215
Zero-point vibrational energy (Hartree): 0.084862
Internal energy at 0 K (Hartree): -584.237506
Internal energy at 298.15 K (Hartree): -584.229275
Enthalpy at 298.15 K (Hartree): -584.22833
Free energy at 298.15 K (Hartree): -584.271656
Heat capacity at 298.15 K (cal/mol K): 28.559
Atomization energy at 0 K (kcal/mol): -1283.0651422641
Atomization energy at 298.15 K (kcal/mol): -1289.4538113931
Atomization enthalpy at 298.15 K (kcal/mol): -1296.5641158721
Atomization free energy at 298.15 K (kcal/mol): -1194.538055071