Molecule SMILES: COCCOCCC=O
Rotational constants A, B, C (GHz): 11.77541, 0.39674, 0.39173
Dipole moment mu (Debye): 2.7754
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 2703.0001
Zero-point vibrational energy (Hartree): 0.17844
Internal energy at 0 K (Hartree): -461.34516
Internal energy at 298.15 K (Hartree): -461.333832
Enthalpy at 298.15 K (Hartree): -461.332888
Free energy at 298.15 K (Hartree): -461.384165
Heat capacity at 298.15 K (cal/mol K): 36.865
Atomization energy at 0 K (kcal/mol): -1924.8932701351
Atomization energy at 298.15 K (kcal/mol): -1936.448220861
Atomization enthalpy at 298.15 K (kcal/mol): -1948.3031208891
Atomization free energy at 298.15 K (kcal/mol): -1786.231351387