Molecule SMILES: C(C#CC=O)C(F)(F)F
Rotational constants A, B, C (GHz): 4.84078, 0.62543, 0.61594
Dipole moment mu (Debye): 1.9609
Isotropic polarizability alpha (Bohr^3): 58.49
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1669.9711
Zero-point vibrational energy (Hartree): 0.071735
Internal energy at 0 K (Hartree): -566.97177
Internal energy at 298.15 K (Hartree): -566.962894
Enthalpy at 298.15 K (Hartree): -566.96195
Free energy at 298.15 K (Hartree): -567.007622
Heat capacity at 298.15 K (cal/mol K): 29.305
Atomization energy at 0 K (kcal/mol): -1265.260201898
Atomization energy at 298.15 K (kcal/mol): -1270.3562024871
Atomization enthalpy at 298.15 K (kcal/mol): -1276.87413847
Atomization free energy at 298.15 K (kcal/mol): -1184.794722828