Molecule SMILES: CC(CO)CC(O)C#C
Rotational constants A, B, C (GHz): 3.53868, 0.69938, 0.67365
Dipole moment mu (Debye): 2.5644
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1732.3966
Zero-point vibrational energy (Hartree): 0.178744
Internal energy at 0 K (Hartree): -424.18319
Internal energy at 298.15 K (Hartree): -424.171987
Enthalpy at 298.15 K (Hartree): -424.171043
Free energy at 298.15 K (Hartree): -424.220038
Heat capacity at 298.15 K (cal/mol K): 40.167
Atomization energy at 0 K (kcal/mol): -1959.9314901681
Atomization energy at 298.15 K (kcal/mol): -1971.565507028
Atomization enthalpy at 298.15 K (kcal/mol): -1983.420407056
Atomization free energy at 298.15 K (kcal/mol): -1820.172058179