Molecule SMILES: OCC(O)C#CC#C
Rotational constants A, B, C (GHz): 6.87262, 0.78047, 0.72064
Dipole moment mu (Debye): 2.0428
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1471.368
Zero-point vibrational energy (Hartree): 0.104586
Internal energy at 0 K (Hartree): -382.473146
Internal energy at 298.15 K (Hartree): -382.464367
Enthalpy at 298.15 K (Hartree): -382.463423
Free energy at 298.15 K (Hartree): -382.506721
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1419.248400462
Atomization energy at 298.15 K (kcal/mol): -1426.183002421
Atomization enthalpy at 298.15 K (kcal/mol): -1433.887557923
Atomization free energy at 298.15 K (kcal/mol): -1326.675135237