Molecule SMILES: CCC(O)CC(=O)C#C
Rotational constants A, B, C (GHz): 3.24498, 0.84502, 0.75207
Dipole moment mu (Debye): 3.6489
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1560.3628
Zero-point vibrational energy (Hartree): 0.15532
Internal energy at 0 K (Hartree): -423.006163
Internal energy at 298.15 K (Hartree): -422.995565
Enthalpy at 298.15 K (Hartree): -422.994621
Free energy at 298.15 K (Hartree): -423.042767
Heat capacity at 298.15 K (cal/mol K): 37.419
Atomization energy at 0 K (kcal/mol): -1849.1880743391
Atomization energy at 298.15 K (kcal/mol): -1859.424628656
Atomization enthalpy at 298.15 K (kcal/mol): -1870.093536674
Atomization free energy at 298.15 K (kcal/mol): -1722.6464919261