Molecule SMILES: OCC12CCC(O)C1O2
Rotational constants A, B, C (GHz): 3.85984, 1.08037, 0.96085
Dipole moment mu (Debye): 0.578
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1246.797
Zero-point vibrational energy (Hartree): 0.159397
Internal energy at 0 K (Hartree): -460.151785
Internal energy at 298.15 K (Hartree): -460.143121
Enthalpy at 298.15 K (Hartree): -460.142177
Free energy at 298.15 K (Hartree): -460.185289
Heat capacity at 298.15 K (cal/mol K): 33.009
Atomization energy at 0 K (kcal/mol): -1803.8913371741
Atomization energy at 298.15 K (kcal/mol): -1815.3408663881
Atomization enthalpy at 298.15 K (kcal/mol): -1826.0097744061
Atomization free energy at 298.15 K (kcal/mol): -1675.1484531891