Molecule SMILES: CC(O)C#CC(O)CO
Rotational constants A, B, C (GHz): 3.62865, 0.58787, 0.57505
Dipole moment mu (Debye): 1.5828
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1986.5557
Zero-point vibrational energy (Hartree): 0.156188
Internal energy at 0 K (Hartree): -460.12103
Internal energy at 298.15 K (Hartree): -460.110138
Enthalpy at 298.15 K (Hartree): -460.109193
Free energy at 298.15 K (Hartree): -460.1586
Heat capacity at 298.15 K (cal/mol K): 38.308
Atomization energy at 0 K (kcal/mol): -1784.5922978791
Atomization energy at 298.15 K (kcal/mol): -1794.643737041
Atomization enthalpy at 298.15 K (kcal/mol): -1805.31201755
Atomization free energy at 298.15 K (kcal/mol): -1658.4008654881