Molecule SMILES: CC(C#C)C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.80612, 1.0299, 0.96169
Dipole moment mu (Debye): 2.7762
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1323.3433
Zero-point vibrational energy (Hartree): 0.154743
Internal energy at 0 K (Hartree): -423.014522
Internal energy at 298.15 K (Hartree): -423.003978
Enthalpy at 298.15 K (Hartree): -423.003034
Free energy at 298.15 K (Hartree): -423.050277
Heat capacity at 298.15 K (cal/mol K): 37.923
Atomization energy at 0 K (kcal/mol): -1854.4334220701
Atomization energy at 298.15 K (kcal/mol): -1864.7038618731
Atomization enthalpy at 298.15 K (kcal/mol): -1875.3727698911
Atomization free energy at 298.15 K (kcal/mol): -1727.3590845161