Molecule SMILES: CC(O)C#CC(F)(F)F
Rotational constants A, B, C (GHz): 3.39328, 0.68454, 0.64719
Dipole moment mu (Debye): 2.4492
Isotropic polarizability alpha (Bohr^3): 59.47
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1672.2212
Zero-point vibrational energy (Hartree): 0.09484
Internal energy at 0 K (Hartree): -568.153286
Internal energy at 298.15 K (Hartree): -568.143756
Enthalpy at 298.15 K (Hartree): -568.142812
Free energy at 298.15 K (Hartree): -568.191319
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1378.8205056281
Atomization energy at 298.15 K (kcal/mol): -1385.2832208191
Atomization enthalpy at 298.15 K (kcal/mol): -1392.9871488121
Atomization free energy at 298.15 K (kcal/mol): -1286.3526619151