Molecule SMILES: C1CC23CC1OCC2O3
Rotational constants A, B, C (GHz): 2.37482, 2.21494, 1.5426
Dipole moment mu (Debye): 1.2552
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 914.8933
Zero-point vibrational energy (Hartree): 0.16237
Internal energy at 0 K (Hartree): -422.994949
Internal energy at 298.15 K (Hartree): -422.988319
Enthalpy at 298.15 K (Hartree): -422.987375
Free energy at 298.15 K (Hartree): -423.025495
Heat capacity at 298.15 K (cal/mol K): 28.374
Atomization energy at 0 K (kcal/mol): -1842.1511884131
Atomization energy at 298.15 K (kcal/mol): -1854.8776984421
Atomization enthalpy at 298.15 K (kcal/mol): -1865.54660646
Atomization free energy at 298.15 K (kcal/mol): -1711.808156478