Molecule SMILES: C1C2OCC3CCC12O3
Rotational constants A, B, C (GHz): 2.47243, 2.22322, 1.54924
Dipole moment mu (Debye): 2.0453
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 914.63
Zero-point vibrational energy (Hartree): 0.162159
Internal energy at 0 K (Hartree): -423.000621
Internal energy at 298.15 K (Hartree): -422.993879
Enthalpy at 298.15 K (Hartree): -422.992935
Free energy at 298.15 K (Hartree): -423.031405
Heat capacity at 298.15 K (cal/mol K): 28.335
Atomization energy at 0 K (kcal/mol): -1845.7104194611
Atomization energy at 298.15 K (kcal/mol): -1858.366648482
Atomization enthalpy at 298.15 K (kcal/mol): -1869.0355565
Atomization free energy at 298.15 K (kcal/mol): -1715.516734668