Molecule SMILES: OC1C(O)C11CC(O)C1
Rotational constants A, B, C (GHz): 3.23304, 1.00173, 0.95647
Dipole moment mu (Debye): 3.0465
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1298.2149
Zero-point vibrational energy (Hartree): 0.157628
Internal energy at 0 K (Hartree): -460.115791
Internal energy at 298.15 K (Hartree): -460.106648
Enthalpy at 298.15 K (Hartree): -460.105704
Free energy at 298.15 K (Hartree): -460.149612
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1781.3047782281
Atomization energy at 298.15 K (kcal/mol): -1792.4537306311
Atomization enthalpy at 298.15 K (kcal/mol): -1803.122638649
Atomization free energy at 298.15 K (kcal/mol): -1652.760814596