Molecule SMILES: CC1OC23CC4C2OC134
Rotational constants A, B, C (GHz): 3.11558, 1.77995, 1.55733
Dipole moment mu (Debye): 2.2532
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 912.8007
Zero-point vibrational energy (Hartree): 0.13459
Internal energy at 0 K (Hartree): -421.648765
Internal energy at 298.15 K (Hartree): -421.641768
Enthalpy at 298.15 K (Hartree): -421.640824
Free energy at 298.15 K (Hartree): -421.679728
Heat capacity at 298.15 K (cal/mol K): 28.616
Atomization energy at 0 K (kcal/mol): -1625.2602326711
Atomization energy at 298.15 K (kcal/mol): -1635.9793414091
Atomization enthalpy at 298.15 K (kcal/mol): -1645.462257417
Atomization free energy at 298.15 K (kcal/mol): -1508.549833761