Molecule SMILES: CNCC(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.06169, 0.9478, 0.89806
Dipole moment mu (Debye): 1.4034
Isotropic polarizability alpha (Bohr^3): 54.89
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1310.3462
Zero-point vibrational energy (Hartree): 0.10716
Internal energy at 0 K (Hartree): -585.445146
Internal energy at 298.15 K (Hartree): -585.435669
Enthalpy at 298.15 K (Hartree): -585.434725
Free energy at 298.15 K (Hartree): -585.481142
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -1413.0184911101
Atomization energy at 298.15 K (kcal/mol): -1420.402389513
Atomization enthalpy at 298.15 K (kcal/mol): -1428.699313511
Atomization free energy at 298.15 K (kcal/mol): -1312.278823759