Molecule SMILES: OCCC(O)C#CCO
Rotational constants A, B, C (GHz): 4.17566, 0.51904, 0.47996
Dipole moment mu (Debye): 1.6841
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 2229.3734
Zero-point vibrational energy (Hartree): 0.156052
Internal energy at 0 K (Hartree): -460.11098
Internal energy at 298.15 K (Hartree): -460.099719
Enthalpy at 298.15 K (Hartree): -460.098774
Free energy at 298.15 K (Hartree): -460.149343
Heat capacity at 298.15 K (cal/mol K): 38.214
Atomization energy at 0 K (kcal/mol): -1778.2858324291
Atomization energy at 298.15 K (kcal/mol): -1788.10572077
Atomization enthalpy at 298.15 K (kcal/mol): -1798.774001279
Atomization free energy at 298.15 K (kcal/mol): -1652.592014675