Molecule SMILES: CC(O)CC(=O)CC#C
Rotational constants A, B, C (GHz): 3.79057, 0.79017, 0.71131
Dipole moment mu (Debye): 3.9295
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1614.5621
Zero-point vibrational energy (Hartree): 0.154756
Internal energy at 0 K (Hartree): -423.009661
Internal energy at 298.15 K (Hartree): -422.999063
Enthalpy at 298.15 K (Hartree): -422.998119
Free energy at 298.15 K (Hartree): -423.046253
Heat capacity at 298.15 K (cal/mol K): 37.787
Atomization energy at 0 K (kcal/mol): -1851.3831008211
Atomization energy at 298.15 K (kcal/mol): -1861.619655138
Atomization enthalpy at 298.15 K (kcal/mol): -1872.288563156
Atomization free energy at 298.15 K (kcal/mol): -1724.8339883001