Molecule SMILES: CC(O)CCC(=O)C#C
Rotational constants A, B, C (GHz): 3.92868, 0.67811, 0.61078
Dipole moment mu (Debye): 1.3811
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1809.5013
Zero-point vibrational energy (Hartree): 0.154889
Internal energy at 0 K (Hartree): -423.009673
Internal energy at 298.15 K (Hartree): -422.999052
Enthalpy at 298.15 K (Hartree): -422.998108
Free energy at 298.15 K (Hartree): -423.046556
Heat capacity at 298.15 K (cal/mol K): 37.578
Atomization energy at 0 K (kcal/mol): -1851.3906309291
Atomization energy at 298.15 K (kcal/mol): -1861.612752539
Atomization enthalpy at 298.15 K (kcal/mol): -1872.281660557
Atomization free energy at 298.15 K (kcal/mol): -1725.0241235271