Molecule SMILES: CC1(C)OC11CC2OC12
Rotational constants A, B, C (GHz): 3.09641, 1.32285, 1.17445
Dipole moment mu (Debye): 0.4602
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1130.2287
Zero-point vibrational energy (Hartree): 0.156389
Internal energy at 0 K (Hartree): -422.973387
Internal energy at 298.15 K (Hartree): -422.964645
Enthalpy at 298.15 K (Hartree): -422.9637
Free energy at 298.15 K (Hartree): -423.006454
Heat capacity at 298.15 K (cal/mol K): 33.438
Atomization energy at 0 K (kcal/mol): -1828.6208393551
Atomization energy at 298.15 K (kcal/mol): -1840.0220503761
Atomization enthalpy at 298.15 K (kcal/mol): -1850.690330885
Atomization free energy at 298.15 K (kcal/mol): -1699.8597576091