Molecule SMILES: OCCC(O)C#CC#C
Rotational constants A, B, C (GHz): 4.18036, 0.57135, 0.5161
Dipole moment mu (Debye): 0.7319
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 2038.0413
Zero-point vibrational energy (Hartree): 0.132225
Internal energy at 0 K (Hartree): -421.757964
Internal energy at 298.15 K (Hartree): -421.747424
Enthalpy at 298.15 K (Hartree): -421.746479
Free energy at 298.15 K (Hartree): -421.794316
Heat capacity at 298.15 K (cal/mol K): 36.971
Atomization energy at 0 K (kcal/mol): -1693.7835879621
Atomization energy at 298.15 K (kcal/mol): -1702.279432313
Atomization enthalpy at 298.15 K (kcal/mol): -1711.761720812
Atomization free energy at 298.15 K (kcal/mol): -1580.454835053