Molecule SMILES: CC(O)(CCCO)C#C
Rotational constants A, B, C (GHz): 3.3319, 0.71214, 0.67116
Dipole moment mu (Debye): 2.44
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1736.2772
Zero-point vibrational energy (Hartree): 0.17811
Internal energy at 0 K (Hartree): -424.186084
Internal energy at 298.15 K (Hartree): -424.17479
Enthalpy at 298.15 K (Hartree): -424.173846
Free energy at 298.15 K (Hartree): -424.222711
Heat capacity at 298.15 K (cal/mol K): 40.763
Atomization energy at 0 K (kcal/mol): -1961.7475012141
Atomization energy at 298.15 K (kcal/mol): -1973.3244147551
Atomization enthalpy at 298.15 K (kcal/mol): -1985.179314783
Atomization free energy at 298.15 K (kcal/mol): -1821.8493897361