Molecule SMILES: C1CC23OC12CC1OC31
Rotational constants A, B, C (GHz): 3.15556, 1.78479, 1.60305
Dipole moment mu (Debye): 0.6657
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 891.9672
Zero-point vibrational energy (Hartree): 0.137219
Internal energy at 0 K (Hartree): -421.766089
Internal energy at 298.15 K (Hartree): -421.759501
Enthalpy at 298.15 K (Hartree): -421.758557
Free energy at 298.15 K (Hartree): -421.796755
Heat capacity at 298.15 K (cal/mol K): 27.201
Atomization energy at 0 K (kcal/mol): -1698.8820985871
Atomization energy at 298.15 K (kcal/mol): -1709.857858506
Atomization enthalpy at 298.15 K (kcal/mol): -1719.340774514
Atomization free energy at 298.15 K (kcal/mol): -1581.985329504