Molecule SMILES: COCC(=O)C#CC#C
Rotational constants A, B, C (GHz): 5.18257, 0.58454, 0.52879
Dipole moment mu (Debye): 3.9811
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1983.3944
Zero-point vibrational energy (Hartree): 0.108297
Internal energy at 0 K (Hartree): -420.56366
Internal energy at 298.15 K (Hartree): -420.553734
Enthalpy at 298.15 K (Hartree): -420.552789
Free energy at 298.15 K (Hartree): -420.599765
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -1572.1986991401
Atomization energy at 298.15 K (kcal/mol): -1579.302728529
Atomization enthalpy at 298.15 K (kcal/mol): -1587.599025018
Atomization free energy at 298.15 K (kcal/mol): -1472.08591328