Molecule SMILES: CC(=O)C#CC(F)(F)F
Rotational constants A, B, C (GHz): 3.64744, 0.69361, 0.65206
Dipole moment mu (Debye): 2.5592
Isotropic polarizability alpha (Bohr^3): 57.73
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1618.8011
Zero-point vibrational energy (Hartree): 0.070963
Internal energy at 0 K (Hartree): -566.969388
Internal energy at 298.15 K (Hartree): -566.960231
Enthalpy at 298.15 K (Hartree): -566.959286
Free energy at 298.15 K (Hartree): -567.00762
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1263.7654754601
Atomization energy at 298.15 K (kcal/mol): -1268.6851460201
Atomization enthalpy at 298.15 K (kcal/mol): -1275.2024544941
Atomization free energy at 298.15 K (kcal/mol): -1184.7934678101