Molecule SMILES: C1OCC11C2C3OC3C12
Rotational constants A, B, C (GHz): 4.0519, 1.39083, 1.23005
Dipole moment mu (Debye): 3.2161
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1014.7065
Zero-point vibrational energy (Hartree): 0.135684
Internal energy at 0 K (Hartree): -421.710058
Internal energy at 298.15 K (Hartree): -421.703041
Enthalpy at 298.15 K (Hartree): -421.702097
Free energy at 298.15 K (Hartree): -421.74153
Heat capacity at 298.15 K (cal/mol K): 27.875
Atomization energy at 0 K (kcal/mol): -1663.7221418081
Atomization energy at 298.15 K (kcal/mol): -1674.4287003661
Atomization enthalpy at 298.15 K (kcal/mol): -1683.911616374
Atomization free energy at 298.15 K (kcal/mol): -1547.3311449791