Molecule SMILES: CC(=O)CCCC(=O)C
Rotational constants A, B, C (GHz): 4.90085, 0.5738, 0.52182
Dipole moment mu (Debye): 5.0509
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 2105.7228
Zero-point vibrational energy (Hartree): 0.177333
Internal energy at 0 K (Hartree): -424.278695
Internal energy at 298.15 K (Hartree): -424.26718
Enthalpy at 298.15 K (Hartree): -424.266236
Free energy at 298.15 K (Hartree): -424.319545
Heat capacity at 298.15 K (cal/mol K): 38.35
Atomization energy at 0 K (kcal/mol): -2019.8617372131
Atomization energy at 298.15 K (kcal/mol): -2031.2999712651
Atomization enthalpy at 298.15 K (kcal/mol): -2043.154871293
Atomization free energy at 298.15 K (kcal/mol): -1882.613596242