Molecule SMILES: CC1OC11CC2OCC12
Rotational constants A, B, C (GHz): 3.33499, 1.20349, 1.18419
Dipole moment mu (Debye): 0.7551
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1146.1709
Zero-point vibrational energy (Hartree): 0.15838
Internal energy at 0 K (Hartree): -422.972969
Internal energy at 298.15 K (Hartree): -422.964831
Enthalpy at 298.15 K (Hartree): -422.963886
Free energy at 298.15 K (Hartree): -423.005848
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -1828.358540593
Atomization energy at 298.15 K (kcal/mol): -1840.13876705
Atomization enthalpy at 298.15 K (kcal/mol): -1850.807047559
Atomization free energy at 298.15 K (kcal/mol): -1699.4794871551