Molecule SMILES: C(C=O)NCC(F)(F)F
Rotational constants A, B, C (GHz): 3.62808, 0.70154, 0.67208
Dipole moment mu (Debye): 1.9963
Isotropic polarizability alpha (Bohr^3): 55.54
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1584.4565
Zero-point vibrational energy (Hartree): 0.10731
Internal energy at 0 K (Hartree): -585.44628
Internal energy at 298.15 K (Hartree): -585.437081
Enthalpy at 298.15 K (Hartree): -585.436137
Free energy at 298.15 K (Hartree): -585.482309
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1413.730086316
Atomization energy at 298.15 K (kcal/mol): -1421.2884322211
Atomization enthalpy at 298.15 K (kcal/mol): -1429.5853562191
Atomization free energy at 298.15 K (kcal/mol): -1313.011126762