Molecule SMILES: CC(O)C#CC(=O)C=O
Rotational constants A, B, C (GHz): 3.07315, 0.7402, 0.63565
Dipole moment mu (Debye): 1.9672
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.1084
HOMO-LUMO gap (Hartree): 0.1549
Electronic spatial extent r2 (Bohr^2): 1704.9855
Zero-point vibrational energy (Hartree): 0.108296
Internal energy at 0 K (Hartree): -457.74201
Internal energy at 298.15 K (Hartree): -457.731895
Enthalpy at 298.15 K (Hartree): -457.730951
Free energy at 298.15 K (Hartree): -457.779386
Heat capacity at 298.15 K (cal/mol K): 33.695
Atomization energy at 0 K (kcal/mol): -1547.4390765271
Atomization energy at 298.15 K (kcal/mol): -1554.423879206
Atomization enthalpy at 298.15 K (kcal/mol): -1562.720803204
Atomization free energy at 298.15 K (kcal/mol): -1447.867830934