Molecule SMILES: OCC(O)C#C
Rotational constants A, B, C (GHz): 7.64075, 2.25059, 1.83982
Dipole moment mu (Debye): 2.1731
Isotropic polarizability alpha (Bohr^3): 48.25
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 638.4935
Zero-point vibrational energy (Hartree): 0.094585
Internal energy at 0 K (Hartree): -306.320806
Internal energy at 298.15 K (Hartree): -306.313986
Enthalpy at 298.15 K (Hartree): -306.313042
Free energy at 298.15 K (Hartree): -306.351017
Heat capacity at 298.15 K (cal/mol K): 24.263
Atomization energy at 0 K (kcal/mol): -1131.349781298
Atomization energy at 298.15 K (kcal/mol): -1137.735312882
Atomization enthalpy at 298.15 K (kcal/mol): -1144.255131392
Atomization free energy at 298.15 K (kcal/mol): -1054.919812607