Molecule SMILES: OC(CC#CC#C)C=O
Rotational constants A, B, C (GHz): 4.1544, 0.653, 0.58261
Dipole moment mu (Debye): 1.5414
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1790.2494
Zero-point vibrational energy (Hartree): 0.109051
Internal energy at 0 K (Hartree): -420.578449
Internal energy at 298.15 K (Hartree): -420.568991
Enthalpy at 298.15 K (Hartree): -420.568047
Free energy at 298.15 K (Hartree): -420.613667
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1581.478929741
Atomization energy at 298.15 K (kcal/mol): -1588.876633342
Atomization enthalpy at 298.15 K (kcal/mol): -1597.17355734
Atomization free energy at 298.15 K (kcal/mol): -1480.809543398