Molecule SMILES: CC(OC(=O)CO)C#C
Rotational constants A, B, C (GHz): 3.72311, 0.81605, 0.73629
Dipole moment mu (Debye): 2.7276
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1536.5924
Zero-point vibrational energy (Hartree): 0.131932
Internal energy at 0 K (Hartree): -458.957075
Internal energy at 298.15 K (Hartree): -458.946903
Enthalpy at 298.15 K (Hartree): -458.945959
Free energy at 298.15 K (Hartree): -458.99331
Heat capacity at 298.15 K (cal/mol K): 35.481
Atomization energy at 0 K (kcal/mol): -1682.0516796981
Atomization energy at 298.15 K (kcal/mol): -1690.777819852
Atomization enthalpy at 298.15 K (kcal/mol): -1700.26073586
Atomization free energy at 298.15 K (kcal/mol): -1568.393484564