Molecule SMILES: CC#CC(=O)C(O)CO
Rotational constants A, B, C (GHz): 2.54733, 0.88254, 0.68842
Dipole moment mu (Debye): 3.8
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1613.1808
Zero-point vibrational energy (Hartree): 0.132593
Internal energy at 0 K (Hartree): -458.94871
Internal energy at 298.15 K (Hartree): -458.938295
Enthalpy at 298.15 K (Hartree): -458.937351
Free energy at 298.15 K (Hartree): -458.986424
Heat capacity at 298.15 K (cal/mol K): 35.421
Atomization energy at 0 K (kcal/mol): -1676.8025669131
Atomization energy at 298.15 K (kcal/mol): -1685.37622238
Atomization enthalpy at 298.15 K (kcal/mol): -1694.859138388
Atomization free energy at 298.15 K (kcal/mol): -1564.07245759