Molecule SMILES: CC(=O)C(O)C(O)C#C
Rotational constants A, B, C (GHz): 2.81966, 1.1409, 0.8739
Dipole moment mu (Debye): 2.7058
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1298.2617
Zero-point vibrational energy (Hartree): 0.131208
Internal energy at 0 K (Hartree): -458.937005
Internal energy at 298.15 K (Hartree): -458.926717
Enthalpy at 298.15 K (Hartree): -458.925773
Free energy at 298.15 K (Hartree): -458.972732
Heat capacity at 298.15 K (cal/mol K): 36.657
Atomization energy at 0 K (kcal/mol): -1669.4575740681
Atomization energy at 298.15 K (kcal/mol): -1678.110923178
Atomization enthalpy at 298.15 K (kcal/mol): -1687.5938391861
Atomization free energy at 298.15 K (kcal/mol): -1555.480604362