Molecule SMILES: COCCCOCC=O
Rotational constants A, B, C (GHz): 12.5033, 0.38968, 0.38243
Dipole moment mu (Debye): 3.4174
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 2749.0504
Zero-point vibrational energy (Hartree): 0.178057
Internal energy at 0 K (Hartree): -461.344275
Internal energy at 298.15 K (Hartree): -461.332898
Enthalpy at 298.15 K (Hartree): -461.331953
Free energy at 298.15 K (Hartree): -461.383206
Heat capacity at 298.15 K (cal/mol K): 37.008
Atomization energy at 0 K (kcal/mol): -1924.3379246701
Atomization energy at 298.15 K (kcal/mol): -1935.8621274551
Atomization enthalpy at 298.15 K (kcal/mol): -1947.7163999741
Atomization free energy at 298.15 K (kcal/mol): -1785.629570256