Molecule SMILES: CC(OC=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.28498, 1.02632, 0.94658
Dipole moment mu (Debye): 3.957
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1370.4451
Zero-point vibrational energy (Hartree): 0.15509
Internal energy at 0 K (Hartree): -423.022295
Internal energy at 298.15 K (Hartree): -423.011792
Enthalpy at 298.15 K (Hartree): -423.010848
Free energy at 298.15 K (Hartree): -423.058609
Heat capacity at 298.15 K (cal/mol K): 37.02
Atomization energy at 0 K (kcal/mol): -1859.311049527
Atomization energy at 298.15 K (kcal/mol): -1869.607217199
Atomization enthalpy at 298.15 K (kcal/mol): -1880.276125217
Atomization free energy at 298.15 K (kcal/mol): -1732.587489504