Molecule SMILES: CC(C#C)C(O)C=O
Rotational constants A, B, C (GHz): 4.14374, 1.25754, 1.14965
Dipole moment mu (Debye): 1.9726
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1057.4889
Zero-point vibrational energy (Hartree): 0.12677
Internal energy at 0 K (Hartree): -383.713244
Internal energy at 298.15 K (Hartree): -383.704239
Enthalpy at 298.15 K (Hartree): -383.703295
Free energy at 298.15 K (Hartree): -383.746867
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1569.56943643
Atomization energy at 298.15 K (kcal/mol): -1578.139326843
Atomization enthalpy at 298.15 K (kcal/mol): -1587.029874355
Atomization free energy at 298.15 K (kcal/mol): -1463.6553298651