Molecule SMILES: C1OC23CC(C4OC24)C13
Rotational constants A, B, C (GHz): 3.82942, 1.67722, 1.52131
Dipole moment mu (Debye): 2.5206
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 888.9038
Zero-point vibrational energy (Hartree): 0.137902
Internal energy at 0 K (Hartree): -421.707824
Internal energy at 298.15 K (Hartree): -421.701847
Enthalpy at 298.15 K (Hartree): -421.700903
Free energy at 298.15 K (Hartree): -421.737748
Heat capacity at 298.15 K (cal/mol K): 26.157
Atomization energy at 0 K (kcal/mol): -1662.3202867021
Atomization energy at 298.15 K (kcal/mol): -1673.67945462
Atomization enthalpy at 298.15 K (kcal/mol): -1683.162370628
Atomization free energy at 298.15 K (kcal/mol): -1544.9579059411