Molecule SMILES: OCC(=O)C(O)CC#C
Rotational constants A, B, C (GHz): 3.65335, 0.82499, 0.70239
Dipole moment mu (Debye): 1.322
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1541.96
Zero-point vibrational energy (Hartree): 0.131654
Internal energy at 0 K (Hartree): -458.934547
Internal energy at 298.15 K (Hartree): -458.924358
Enthalpy at 298.15 K (Hartree): -458.923414
Free energy at 298.15 K (Hartree): -458.971079
Heat capacity at 298.15 K (cal/mol K): 35.831
Atomization energy at 0 K (kcal/mol): -1667.9151569461
Atomization energy at 298.15 K (kcal/mol): -1676.630629447
Atomization enthalpy at 298.15 K (kcal/mol): -1686.113545455
Atomization free energy at 298.15 K (kcal/mol): -1554.443331985