Molecule SMILES: CC(O)(C#N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.1732, 1.5068, 1.33666
Dipole moment mu (Debye): 2.384
Isotropic polarizability alpha (Bohr^3): 51.35
HOMO energy (Hartree): -0.3256
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 983.3466
Zero-point vibrational energy (Hartree): 0.083269
Internal energy at 0 K (Hartree): -584.26219
Internal energy at 298.15 K (Hartree): -584.253246
Enthalpy at 298.15 K (Hartree): -584.252302
Free energy at 298.15 K (Hartree): -584.295917
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1298.5545744201
Atomization energy at 298.15 K (kcal/mol): -1304.495829632
Atomization enthalpy at 298.15 K (kcal/mol): -1311.60676162
Atomization free energy at 298.15 K (kcal/mol): -1209.7620509201