Molecule SMILES: C(C=O)C#CC(F)(F)F
Rotational constants A, B, C (GHz): 4.29325, 0.58718, 0.57341
Dipole moment mu (Debye): 1.6169
Isotropic polarizability alpha (Bohr^3): 57.06
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1787.7239
Zero-point vibrational energy (Hartree): 0.070968
Internal energy at 0 K (Hartree): -566.96225
Internal energy at 298.15 K (Hartree): -566.953184
Enthalpy at 298.15 K (Hartree): -566.95224
Free energy at 298.15 K (Hartree): -567.000827
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1259.2863162181
Atomization energy at 298.15 K (kcal/mol): -1264.263090097
Atomization enthalpy at 298.15 K (kcal/mol): -1270.78102608
Atomization free energy at 298.15 K (kcal/mol): -1180.530799173