Molecule SMILES: C(=O)C#CC(F)(F)F
Rotational constants A, B, C (GHz): 5.16736, 0.8784, 0.86516
Dipole moment mu (Debye): 1.725
Isotropic polarizability alpha (Bohr^3): 46.69
HOMO energy (Hartree): -0.2961
LUMO energy (Hartree): -0.0972
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1215.5933
Zero-point vibrational energy (Hartree): 0.043102
Internal energy at 0 K (Hartree): -527.665598
Internal energy at 298.15 K (Hartree): -527.657917
Enthalpy at 298.15 K (Hartree): -527.656973
Free energy at 298.15 K (Hartree): -527.700447
Heat capacity at 298.15 K (cal/mol K): 24.512
Atomization energy at 0 K (kcal/mol): -977.3251872121
Atomization energy at 298.15 K (kcal/mol): -980.504775315
Atomization enthalpy at 298.15 K (kcal/mol): -985.244350792
Atomization free energy at 298.15 K (kcal/mol): -918.7283967921