Molecule SMILES: CCC(C=O)C#CC#C
Rotational constants A, B, C (GHz): 3.32374, 0.70438, 0.59854
Dipole moment mu (Debye): 2.1908
Isotropic polarizability alpha (Bohr^3): 93.48
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1805.8077
Zero-point vibrational energy (Hartree): 0.131826
Internal energy at 0 K (Hartree): -384.648814
Internal energy at 298.15 K (Hartree): -384.638513
Enthalpy at 298.15 K (Hartree): -384.637569
Free energy at 298.15 K (Hartree): -384.685204
Heat capacity at 298.15 K (cal/mol K): 35.785
Atomization energy at 0 K (kcal/mol): -1761.9668333751
Atomization energy at 298.15 K (kcal/mol): -1770.613279886
Atomization enthalpy at 298.15 K (kcal/mol): -1780.096195894
Atomization free energy at 298.15 K (kcal/mol): -1648.91794948