Molecule SMILES: CC1(O)C(O)C11CCO1
Rotational constants A, B, C (GHz): 2.2153, 1.47168, 1.22246
Dipole moment mu (Debye): 2.5728
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1127.8117
Zero-point vibrational energy (Hartree): 0.156142
Internal energy at 0 K (Hartree): -460.110313
Internal energy at 298.15 K (Hartree): -460.10066
Enthalpy at 298.15 K (Hartree): -460.099716
Free energy at 298.15 K (Hartree): -460.144449
Heat capacity at 298.15 K (cal/mol K): 35.677
Atomization energy at 0 K (kcal/mol): -1777.8672839261
Atomization energy at 298.15 K (kcal/mol): -1788.696206739
Atomization enthalpy at 298.15 K (kcal/mol): -1799.3651147571
Atomization free energy at 298.15 K (kcal/mol): -1649.5209856291