Molecule SMILES: CC(O)(C#C)C(=O)CO
Rotational constants A, B, C (GHz): 2.33147, 1.14628, 1.09114
Dipole moment mu (Debye): 3.6329
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1227.7744
Zero-point vibrational energy (Hartree): 0.130518
Internal energy at 0 K (Hartree): -458.934347
Internal energy at 298.15 K (Hartree): -458.923891
Enthalpy at 298.15 K (Hartree): -458.922947
Free energy at 298.15 K (Hartree): -458.969929
Heat capacity at 298.15 K (cal/mol K): 37.46
Atomization energy at 0 K (kcal/mol): -1667.7896551461
Atomization energy at 298.15 K (kcal/mol): -1676.3375827441
Atomization enthalpy at 298.15 K (kcal/mol): -1685.820498752
Atomization free energy at 298.15 K (kcal/mol): -1553.7216966351