Molecule SMILES: CCC(=O)OCC#CC
Rotational constants A, B, C (GHz): 6.00584, 0.55225, 0.51213
Dipole moment mu (Debye): 2.2021
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 2168.0426
Zero-point vibrational energy (Hartree): 0.155455
Internal energy at 0 K (Hartree): -423.043194
Internal energy at 298.15 K (Hartree): -423.032025
Enthalpy at 298.15 K (Hartree): -423.03108
Free energy at 298.15 K (Hartree): -423.083187
Heat capacity at 298.15 K (cal/mol K): 36.609
Atomization energy at 0 K (kcal/mol): -1872.4253601181
Atomization energy at 298.15 K (kcal/mol): -1882.303606796
Atomization enthalpy at 298.15 K (kcal/mol): -1892.971887305
Atomization free energy at 298.15 K (kcal/mol): -1748.010405706