Molecule SMILES: C1CC23OC4CC12OC34
Rotational constants A, B, C (GHz): 2.92579, 2.10596, 1.84214
Dipole moment mu (Debye): 0.5854
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 825.8353
Zero-point vibrational energy (Hartree): 0.137324
Internal energy at 0 K (Hartree): -421.733031
Internal energy at 298.15 K (Hartree): -421.726888
Enthalpy at 298.15 K (Hartree): -421.725944
Free energy at 298.15 K (Hartree): -421.763126
Heat capacity at 298.15 K (cal/mol K): 26.44
Atomization energy at 0 K (kcal/mol): -1678.1379060651
Atomization energy at 298.15 K (kcal/mol): -1689.392907489
Atomization enthalpy at 298.15 K (kcal/mol): -1698.875823497
Atomization free energy at 298.15 K (kcal/mol): -1560.882829343