Molecule SMILES: CCC(=O)CC(=O)CC
Rotational constants A, B, C (GHz): 2.87154, 0.8513, 0.80474
Dipole moment mu (Debye): 1.4156
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1588.4699
Zero-point vibrational energy (Hartree): 0.178572
Internal energy at 0 K (Hartree): -424.279559
Internal energy at 298.15 K (Hartree): -424.268552
Enthalpy at 298.15 K (Hartree): -424.267607
Free energy at 298.15 K (Hartree): -424.317462
Heat capacity at 298.15 K (cal/mol K): 37.879
Atomization energy at 0 K (kcal/mol): -2020.4039049891
Atomization energy at 298.15 K (kcal/mol): -2032.160913613
Atomization enthalpy at 298.15 K (kcal/mol): -2044.015186132
Atomization free energy at 298.15 K (kcal/mol): -1881.306494995