Molecule SMILES: CCC(O)CC(O)CC
Rotational constants A, B, C (GHz): 4.2573, 0.65684, 0.59824
Dipole moment mu (Debye): 2.5351
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1977.5229
Zero-point vibrational energy (Hartree): 0.226743
Internal energy at 0 K (Hartree): -426.641472
Internal energy at 298.15 K (Hartree): -426.630016
Enthalpy at 298.15 K (Hartree): -426.629072
Free energy at 298.15 K (Hartree): -426.678256
Heat capacity at 298.15 K (cal/mol K): 41.974
Atomization energy at 0 K (kcal/mol): -2246.8223298781
Atomization energy at 298.15 K (kcal/mol): -2261.8517979371
Atomization enthalpy at 298.15 K (kcal/mol): -2276.078681985
Atomization free energy at 298.15 K (kcal/mol): -2080.280813769