Molecule SMILES: C#CCOCC(=O)C#C
Rotational constants A, B, C (GHz): 6.40061, 0.63353, 0.58065
Dipole moment mu (Debye): 3.8778
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1790.0705
Zero-point vibrational energy (Hartree): 0.107244
Internal energy at 0 K (Hartree): -420.542019
Internal energy at 298.15 K (Hartree): -420.532096
Enthalpy at 298.15 K (Hartree): -420.531151
Free energy at 298.15 K (Hartree): -420.578199
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1558.618776871
Atomization energy at 298.15 K (kcal/mol): -1565.724688787
Atomization enthalpy at 298.15 K (kcal/mol): -1574.020985276
Atomization free energy at 298.15 K (kcal/mol): -1458.553054186