Molecule SMILES: C#CC(C#C)OCC=O
Rotational constants A, B, C (GHz): 2.75901, 0.87126, 0.68673
Dipole moment mu (Debye): 2.6907
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1548.1725
Zero-point vibrational energy (Hartree): 0.10664
Internal energy at 0 K (Hartree): -420.533662
Internal energy at 298.15 K (Hartree): -420.523665
Enthalpy at 298.15 K (Hartree): -420.522721
Free energy at 298.15 K (Hartree): -420.569953
Heat capacity at 298.15 K (cal/mol K): 34.203
Atomization energy at 0 K (kcal/mol): -1553.374684158
Atomization energy at 298.15 K (kcal/mol): -1560.434160408
Atomization enthalpy at 298.15 K (kcal/mol): -1568.731084406
Atomization free energy at 298.15 K (kcal/mol): -1453.378614972