Molecule SMILES: CN(CC(F)(F)F)C=O
Rotational constants A, B, C (GHz): 3.07405, 0.99933, 0.9044
Dipole moment mu (Debye): 3.0353
Isotropic polarizability alpha (Bohr^3): 56.21
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1252.7508
Zero-point vibrational energy (Hartree): 0.107996
Internal energy at 0 K (Hartree): -585.477865
Internal energy at 298.15 K (Hartree): -585.468682
Enthalpy at 298.15 K (Hartree): -585.467738
Free energy at 298.15 K (Hartree): -585.513305
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1433.549958081
Atomization energy at 298.15 K (kcal/mol): -1441.11834413
Atomization enthalpy at 298.15 K (kcal/mol): -1449.4152681281
Atomization free energy at 298.15 K (kcal/mol): -1332.461395726