Molecule SMILES: CC(=O)OC(CO)C#C
Rotational constants A, B, C (GHz): 2.26553, 1.09822, 0.90951
Dipole moment mu (Debye): 1.5186
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1349.9486
Zero-point vibrational energy (Hartree): 0.131767
Internal energy at 0 K (Hartree): -458.955671
Internal energy at 298.15 K (Hartree): -458.945307
Enthalpy at 298.15 K (Hartree): -458.944363
Free energy at 298.15 K (Hartree): -458.99346
Heat capacity at 298.15 K (cal/mol K): 35.543
Atomization energy at 0 K (kcal/mol): -1681.1706570621
Atomization energy at 298.15 K (kcal/mol): -1689.7763154881
Atomization enthalpy at 298.15 K (kcal/mol): -1699.259231496
Atomization free energy at 298.15 K (kcal/mol): -1568.4876109141