Molecule SMILES: C1OC11C2CC3OC2C13
Rotational constants A, B, C (GHz): 4.05413, 1.5055, 1.39567
Dipole moment mu (Debye): 2.0077
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 943.8089
Zero-point vibrational energy (Hartree): 0.137599
Internal energy at 0 K (Hartree): -421.750082
Internal energy at 298.15 K (Hartree): -421.743781
Enthalpy at 298.15 K (Hartree): -421.742837
Free energy at 298.15 K (Hartree): -421.780569
Heat capacity at 298.15 K (cal/mol K): 26.427
Atomization energy at 0 K (kcal/mol): -1688.8375620241
Atomization energy at 298.15 K (kcal/mol): -1699.9934170261
Atomization enthalpy at 298.15 K (kcal/mol): -1709.476333034
Atomization free energy at 298.15 K (kcal/mol): -1571.8284688301