Molecule SMILES: O=C1C2OC3CC2OC13
Rotational constants A, B, C (GHz): 3.27724, 1.95856, 1.69496
Dipole moment mu (Debye): 3.2197
Isotropic polarizability alpha (Bohr^3): 63.2
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 813.7492
Zero-point vibrational energy (Hartree): 0.115473
Internal energy at 0 K (Hartree): -457.752346
Internal energy at 298.15 K (Hartree): -457.74663
Enthalpy at 298.15 K (Hartree): -457.745686
Free energy at 298.15 K (Hartree): -457.782299
Heat capacity at 298.15 K (cal/mol K): 24.094
Atomization energy at 0 K (kcal/mol): -1553.9250095511
Atomization energy at 298.15 K (kcal/mol): -1563.670224321
Atomization enthalpy at 298.15 K (kcal/mol): -1571.967148319
Atomization free energy at 298.15 K (kcal/mol): -1449.695764651