Molecule SMILES: C(C(=O)N)C(F)(F)F
Rotational constants A, B, C (GHz): 3.72234, 1.39259, 1.25522
Dipole moment mu (Debye): 2.4865
Isotropic polarizability alpha (Bohr^3): 44
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 920.1627
Zero-point vibrational energy (Hartree): 0.079913
Internal energy at 0 K (Hartree): -546.206985
Internal energy at 298.15 K (Hartree): -546.199222
Enthalpy at 298.15 K (Hartree): -546.198278
Free energy at 298.15 K (Hartree): -546.240045
Heat capacity at 298.15 K (cal/mol K): 27.412
Atomization energy at 0 K (kcal/mol): -1167.7609910231
Atomization energy at 298.15 K (kcal/mol): -1173.554154111
Atomization enthalpy at 298.15 K (kcal/mol): -1180.0727176031
Atomization free energy at 298.15 K (kcal/mol): -1087.677037425