Molecule SMILES: CCCC(=O)CCC=O
Rotational constants A, B, C (GHz): 6.18867, 0.51045, 0.48407
Dipole moment mu (Debye): 3.4109
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 2257.0394
Zero-point vibrational energy (Hartree): 0.178309
Internal energy at 0 K (Hartree): -424.266077
Internal energy at 298.15 K (Hartree): -424.255019
Enthalpy at 298.15 K (Hartree): -424.254075
Free energy at 298.15 K (Hartree): -424.304751
Heat capacity at 298.15 K (cal/mol K): 37.279
Atomization energy at 0 K (kcal/mol): -2011.9438286511
Atomization energy at 298.15 K (kcal/mol): -2023.668834316
Atomization enthalpy at 298.15 K (kcal/mol): -2035.523734344
Atomization free energy at 298.15 K (kcal/mol): -1873.330228096