Molecule SMILES: CCC(O)(CCO)C#C
Rotational constants A, B, C (GHz): 2.3184, 0.99131, 0.82727
Dipole moment mu (Debye): 0.3627
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1487.8201
Zero-point vibrational energy (Hartree): 0.178291
Internal energy at 0 K (Hartree): -424.185547
Internal energy at 298.15 K (Hartree): -424.174269
Enthalpy at 298.15 K (Hartree): -424.173325
Free energy at 298.15 K (Hartree): -424.221825
Heat capacity at 298.15 K (cal/mol K): 40.813
Atomization energy at 0 K (kcal/mol): -1961.4105288811
Atomization energy at 298.15 K (kcal/mol): -1972.997482566
Atomization enthalpy at 298.15 K (kcal/mol): -1984.852382594
Atomization free energy at 298.15 K (kcal/mol): -1821.2934167621