Molecule SMILES: OCC(OCC#C)C#C
Rotational constants A, B, C (GHz): 2.69423, 0.90008, 0.77105
Dipole moment mu (Debye): 2.1875
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1493.4723
Zero-point vibrational energy (Hartree): 0.131301
Internal energy at 0 K (Hartree): -421.72594
Internal energy at 298.15 K (Hartree): -421.715686
Enthalpy at 298.15 K (Hartree): -421.714742
Free energy at 298.15 K (Hartree): -421.762314
Heat capacity at 298.15 K (cal/mol K): 36.179
Atomization energy at 0 K (kcal/mol): -1673.688239746
Atomization energy at 298.15 K (kcal/mol): -1682.363551671
Atomization enthalpy at 298.15 K (kcal/mol): -1691.846467679
Atomization free energy at 298.15 K (kcal/mol): -1560.373292035