Molecule SMILES: CC(=O)OCC#CCO
Rotational constants A, B, C (GHz): 5.53171, 0.50724, 0.48324
Dipole moment mu (Debye): 2.9772
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 2215.9889
Zero-point vibrational energy (Hartree): 0.132043
Internal energy at 0 K (Hartree): -458.956043
Internal energy at 298.15 K (Hartree): -458.945224
Enthalpy at 298.15 K (Hartree): -458.944279
Free energy at 298.15 K (Hartree): -458.99517
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -1681.4040904101
Atomization energy at 298.15 K (kcal/mol): -1689.724232241
Atomization enthalpy at 298.15 K (kcal/mol): -1699.20652074
Atomization free energy at 298.15 K (kcal/mol): -1569.560651304