Molecule SMILES: OCC(=O)C(O)C#C
Rotational constants A, B, C (GHz): 3.0859, 1.47558, 1.09312
Dipole moment mu (Debye): 1.4422
Isotropic polarizability alpha (Bohr^3): 59.8
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1040.7873
Zero-point vibrational energy (Hartree): 0.103281
Internal energy at 0 K (Hartree): -419.642276
Internal energy at 298.15 K (Hartree): -419.633396
Enthalpy at 298.15 K (Hartree): -419.632452
Free energy at 298.15 K (Hartree): -419.676596
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1388.703144869
Atomization energy at 298.15 K (kcal/mol): -1395.57374091
Atomization enthalpy at 298.15 K (kcal/mol): -1403.278296412
Atomization free energy at 298.15 K (kcal/mol): -1296.341350177