Molecule SMILES: OC1CC(O)C11CCO1
Rotational constants A, B, C (GHz): 1.93862, 1.80194, 1.16417
Dipole moment mu (Debye): 2.4406
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1108.0741
Zero-point vibrational energy (Hartree): 0.158209
Internal energy at 0 K (Hartree): -460.125303
Internal energy at 298.15 K (Hartree): -460.116358
Enthalpy at 298.15 K (Hartree): -460.115414
Free energy at 298.15 K (Hartree): -460.159021
Heat capacity at 298.15 K (cal/mol K): 33.584
Atomization energy at 0 K (kcal/mol): -1787.2736438361
Atomization energy at 298.15 K (kcal/mol): -1798.546843021
Atomization enthalpy at 298.15 K (kcal/mol): -1809.215751039
Atomization free energy at 298.15 K (kcal/mol): -1658.665046777