Molecule SMILES: OCC(O)(C=O)C#C
Rotational constants A, B, C (GHz): 2.92381, 1.6852, 1.4313
Dipole moment mu (Debye): 1.4739
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 905.7532
Zero-point vibrational energy (Hartree): 0.103856
Internal energy at 0 K (Hartree): -419.636312
Internal energy at 298.15 K (Hartree): -419.627824
Enthalpy at 298.15 K (Hartree): -419.626879
Free energy at 298.15 K (Hartree): -419.669088
Heat capacity at 298.15 K (cal/mol K): 30.718
Atomization energy at 0 K (kcal/mol): -1384.960681193
Atomization energy at 298.15 K (kcal/mol): -1392.077260762
Atomization enthalpy at 298.15 K (kcal/mol): -1399.781188755
Atomization free energy at 298.15 K (kcal/mol): -1291.630012605