Molecule SMILES: C1C2COC3(COC3)C12
Rotational constants A, B, C (GHz): 3.45352, 1.38125, 1.24328
Dipole moment mu (Debye): 2.6735
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1062.7976
Zero-point vibrational energy (Hartree): 0.160689
Internal energy at 0 K (Hartree): -422.995057
Internal energy at 298.15 K (Hartree): -422.987572
Enthalpy at 298.15 K (Hartree): -422.986628
Free energy at 298.15 K (Hartree): -423.027294
Heat capacity at 298.15 K (cal/mol K): 29.291
Atomization energy at 0 K (kcal/mol): -1842.218959385
Atomization energy at 298.15 K (kcal/mol): -1854.408949219
Atomization enthalpy at 298.15 K (kcal/mol): -1865.077857237
Atomization free energy at 298.15 K (kcal/mol): -1712.937045169