Molecule SMILES: CC(O)C(CC#C)C=O
Rotational constants A, B, C (GHz): 2.3357, 1.10095, 0.80079
Dipole moment mu (Debye): 2.9797
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1424.8624
Zero-point vibrational energy (Hartree): 0.15441
Internal energy at 0 K (Hartree): -422.998328
Internal energy at 298.15 K (Hartree): -422.987541
Enthalpy at 298.15 K (Hartree): -422.986597
Free energy at 298.15 K (Hartree): -423.035128
Heat capacity at 298.15 K (cal/mol K): 37.934
Atomization energy at 0 K (kcal/mol): -1844.2715413241
Atomization energy at 298.15 K (kcal/mol): -1854.3894964401
Atomization enthalpy at 298.15 K (kcal/mol): -1865.058404458
Atomization free energy at 298.15 K (kcal/mol): -1717.8529506751