Molecule SMILES: CC(=O)C(CC#C)C=O
Rotational constants A, B, C (GHz): 2.48801, 1.10663, 0.84513
Dipole moment mu (Debye): 1.4418
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1357.3972
Zero-point vibrational energy (Hartree): 0.130827
Internal energy at 0 K (Hartree): -421.821699
Internal energy at 298.15 K (Hartree): -421.811463
Enthalpy at 298.15 K (Hartree): -421.810519
Free energy at 298.15 K (Hartree): -421.857878
Heat capacity at 298.15 K (cal/mol K): 35.381
Atomization energy at 0 K (kcal/mol): -1733.7778740771
Atomization energy at 298.15 K (kcal/mol): -1742.464481164
Atomization enthalpy at 298.15 K (kcal/mol): -1751.947397172
Atomization free energy at 298.15 K (kcal/mol): -1620.3405621111