Molecule SMILES: CC(O)C(CC=O)C#C
Rotational constants A, B, C (GHz): 2.18938, 1.07434, 0.8638
Dipole moment mu (Debye): 3.5996
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1398.1859
Zero-point vibrational energy (Hartree): 0.154707
Internal energy at 0 K (Hartree): -423.001509
Internal energy at 298.15 K (Hartree): -422.990967
Enthalpy at 298.15 K (Hartree): -422.990022
Free energy at 298.15 K (Hartree): -423.037821
Heat capacity at 298.15 K (cal/mol K): 37.522
Atomization energy at 0 K (kcal/mol): -1846.2676474531
Atomization energy at 298.15 K (kcal/mol): -1856.5393422741
Atomization enthalpy at 298.15 K (kcal/mol): -1867.207622783
Atomization free energy at 298.15 K (kcal/mol): -1719.5428324121