Molecule SMILES: CC(=O)CCC(=O)C
Rotational constants A, B, C (GHz): 5.02295, 0.90907, 0.81359
Dipole moment mu (Debye): 1.882
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1414.6332
Zero-point vibrational energy (Hartree): 0.149357
Internal energy at 0 K (Hartree): -384.991974
Internal energy at 298.15 K (Hartree): -384.982065
Enthalpy at 298.15 K (Hartree): -384.981121
Free energy at 298.15 K (Hartree): -385.028563
Heat capacity at 298.15 K (cal/mol K): 33.283
Atomization energy at 0 K (kcal/mol): -1744.1324000861
Atomization energy at 298.15 K (kcal/mol): -1753.912127851
Atomization enthalpy at 298.15 K (kcal/mol): -1763.988667373
Atomization free energy at 298.15 K (kcal/mol): -1626.708523443