Molecule SMILES: OCC(C#C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.44203, 1.1909, 0.87558
Dipole moment mu (Debye): 3.1815
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1283.7234
Zero-point vibrational energy (Hartree): 0.108131
Internal energy at 0 K (Hartree): -420.556846
Internal energy at 298.15 K (Hartree): -420.546979
Enthalpy at 298.15 K (Hartree): -420.546035
Free energy at 298.15 K (Hartree): -420.59252
Heat capacity at 298.15 K (cal/mol K): 34.696
Atomization energy at 0 K (kcal/mol): -1567.9228528141
Atomization energy at 298.15 K (kcal/mol): -1575.0639052341
Atomization enthalpy at 298.15 K (kcal/mol): -1583.360829232
Atomization free energy at 298.15 K (kcal/mol): -1467.539610575