Molecule SMILES: CCC(C#C)C#CC=O
Rotational constants A, B, C (GHz): 2.99931, 0.71644, 0.5942
Dipole moment mu (Debye): 3.4361
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1816.2525
Zero-point vibrational energy (Hartree): 0.131891
Internal energy at 0 K (Hartree): -384.633519
Internal energy at 298.15 K (Hartree): -384.623051
Enthalpy at 298.15 K (Hartree): -384.622107
Free energy at 298.15 K (Hartree): -384.670844
Heat capacity at 298.15 K (cal/mol K): 35.555
Atomization energy at 0 K (kcal/mol): -1752.36908322
Atomization energy at 298.15 K (kcal/mol): -1760.9107357281
Atomization enthalpy at 298.15 K (kcal/mol): -1770.393651736
Atomization free energy at 298.15 K (kcal/mol): -1639.9069202401