Molecule SMILES: C1CC23OC2(C1)C1OC31
Rotational constants A, B, C (GHz): 3.27255, 1.68028, 1.63176
Dipole moment mu (Debye): 0.6089
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 898.2969
Zero-point vibrational energy (Hartree): 0.13728
Internal energy at 0 K (Hartree): -421.756867
Internal energy at 298.15 K (Hartree): -421.750277
Enthalpy at 298.15 K (Hartree): -421.749333
Free energy at 298.15 K (Hartree): -421.787544
Heat capacity at 298.15 K (cal/mol K): 27.171
Atomization energy at 0 K (kcal/mol): -1693.0952105891
Atomization energy at 298.15 K (kcal/mol): -1704.06971549
Atomization enthalpy at 298.15 K (kcal/mol): -1713.552631498
Atomization free energy at 298.15 K (kcal/mol): -1576.2053441051