Molecule SMILES: C#CCC(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.54366, 0.94809, 0.86638
Dipole moment mu (Debye): 2.092
Isotropic polarizability alpha (Bohr^3): 53.65
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1259.0836
Zero-point vibrational energy (Hartree): 0.070443
Internal energy at 0 K (Hartree): -566.962562
Internal energy at 298.15 K (Hartree): -566.953594
Enthalpy at 298.15 K (Hartree): -566.95265
Free energy at 298.15 K (Hartree): -566.999291
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1259.4820990261
Atomization energy at 298.15 K (kcal/mol): -1264.520368787
Atomization enthalpy at 298.15 K (kcal/mol): -1271.03830477
Atomization free energy at 298.15 K (kcal/mol): -1179.566945349