Molecule SMILES: CC(=O)C#CC(O)CO
Rotational constants A, B, C (GHz): 4.08446, 0.60528, 0.5594
Dipole moment mu (Debye): 1.4051
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1938.1623
Zero-point vibrational energy (Hartree): 0.132331
Internal energy at 0 K (Hartree): -458.941164
Internal energy at 298.15 K (Hartree): -458.93065
Enthalpy at 298.15 K (Hartree): -458.929706
Free energy at 298.15 K (Hartree): -458.978547
Heat capacity at 298.15 K (cal/mol K): 35.846
Atomization energy at 0 K (kcal/mol): -1672.0673839991
Atomization energy at 298.15 K (kcal/mol): -1680.578916075
Atomization enthalpy at 298.15 K (kcal/mol): -1690.061832083
Atomization free energy at 298.15 K (kcal/mol): -1559.129569197