Molecule SMILES: OCC12CCC(CO1)O2
Rotational constants A, B, C (GHz): 3.10618, 1.50759, 1.31621
Dipole moment mu (Debye): 3.189
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1028.257
Zero-point vibrational energy (Hartree): 0.161259
Internal energy at 0 K (Hartree): -460.172054
Internal energy at 298.15 K (Hartree): -460.164428
Enthalpy at 298.15 K (Hartree): -460.163484
Free energy at 298.15 K (Hartree): -460.204043
Heat capacity at 298.15 K (cal/mol K): 30.29
Atomization energy at 0 K (kcal/mol): -1816.6103170951
Atomization energy at 298.15 K (kcal/mol): -1828.7112006511
Atomization enthalpy at 298.15 K (kcal/mol): -1839.380108669
Atomization free energy at 298.15 K (kcal/mol): -1686.9167569751