Molecule SMILES: OCCC(O)C(O)C#C
Rotational constants A, B, C (GHz): 3.54411, 0.7699, 0.66171
Dipole moment mu (Debye): 1.2643
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1654.1046
Zero-point vibrational energy (Hartree): 0.154982
Internal energy at 0 K (Hartree): -460.107319
Internal energy at 298.15 K (Hartree): -460.09626
Enthalpy at 298.15 K (Hartree): -460.095316
Free energy at 298.15 K (Hartree): -460.143941
Heat capacity at 298.15 K (cal/mol K): 39.108
Atomization energy at 0 K (kcal/mol): -1775.9885219801
Atomization energy at 298.15 K (kcal/mol): -1785.935167139
Atomization enthalpy at 298.15 K (kcal/mol): -1796.604075157
Atomization free energy at 298.15 K (kcal/mol): -1649.202211057