Molecule SMILES: OCCC(O)(CO)C#C
Rotational constants A, B, C (GHz): 2.16292, 1.02378, 0.92328
Dipole moment mu (Debye): 2.3624
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1379.7307
Zero-point vibrational energy (Hartree): 0.155185
Internal energy at 0 K (Hartree): -460.108689
Internal energy at 298.15 K (Hartree): -460.097774
Enthalpy at 298.15 K (Hartree): -460.096829
Free energy at 298.15 K (Hartree): -460.144926
Heat capacity at 298.15 K (cal/mol K): 39.25
Atomization energy at 0 K (kcal/mol): -1776.8482093101
Atomization energy at 298.15 K (kcal/mol): -1786.8852157651
Atomization enthalpy at 298.15 K (kcal/mol): -1797.5534962741
Atomization free energy at 298.15 K (kcal/mol): -1649.820307422