Molecule SMILES: CCCC#CC#CC=O
Rotational constants A, B, C (GHz): 14.43694, 0.37689, 0.36982
Dipole moment mu (Debye): 5.0526
Isotropic polarizability alpha (Bohr^3): 104.62
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 2837.7537
Zero-point vibrational energy (Hartree): 0.13308
Internal energy at 0 K (Hartree): -384.658589
Internal energy at 298.15 K (Hartree): -384.648144
Enthalpy at 298.15 K (Hartree): -384.647199
Free energy at 298.15 K (Hartree): -384.69681
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -1768.1007338501
Atomization energy at 298.15 K (kcal/mol): -1776.6568190651
Atomization enthalpy at 298.15 K (kcal/mol): -1786.139107564
Atomization free energy at 298.15 K (kcal/mol): -1656.2008189341