Molecule SMILES: O=COCC(C=O)C#C
Rotational constants A, B, C (GHz): 2.72438, 0.90036, 0.71627
Dipole moment mu (Debye): 5.0708
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1492.719
Zero-point vibrational energy (Hartree): 0.108171
Internal energy at 0 K (Hartree): -457.747544
Internal energy at 298.15 K (Hartree): -457.737787
Enthalpy at 298.15 K (Hartree): -457.736843
Free energy at 298.15 K (Hartree): -457.78416
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -1550.9117113331
Atomization energy at 298.15 K (kcal/mol): -1558.1211622341
Atomization enthalpy at 298.15 K (kcal/mol): -1566.418086232
Atomization free energy at 298.15 K (kcal/mol): -1450.8635589