Molecule SMILES: CC(O)C(O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.24327, 1.34244, 0.91866
Dipole moment mu (Debye): 2.8969
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1258.6874
Zero-point vibrational energy (Hartree): 0.131459
Internal energy at 0 K (Hartree): -458.935178
Internal energy at 298.15 K (Hartree): -458.925011
Enthalpy at 298.15 K (Hartree): -458.924067
Free energy at 298.15 K (Hartree): -458.970628
Heat capacity at 298.15 K (cal/mol K): 36.497
Atomization energy at 0 K (kcal/mol): -1668.3111151251
Atomization energy at 298.15 K (kcal/mol): -1677.040392824
Atomization enthalpy at 298.15 K (kcal/mol): -1686.523308832
Atomization free energy at 298.15 K (kcal/mol): -1554.160325426