Molecule SMILES: C1OC2C3OC3C2O1
Rotational constants A, B, C (GHz): 3.96743, 2.4154, 2.13063
Dipole moment mu (Debye): 2.2126
Isotropic polarizability alpha (Bohr^3): 55.37
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 674.3841
Zero-point vibrational energy (Hartree): 0.108652
Internal energy at 0 K (Hartree): -419.620482
Internal energy at 298.15 K (Hartree): -419.614786
Enthalpy at 298.15 K (Hartree): -419.613842
Free energy at 298.15 K (Hartree): -419.650236
Heat capacity at 298.15 K (cal/mol K): 22.24
Atomization energy at 0 K (kcal/mol): -1375.027213723
Atomization energy at 298.15 K (kcal/mol): -1383.89579842
Atomization enthalpy at 298.15 K (kcal/mol): -1391.600353922
Atomization free energy at 298.15 K (kcal/mol): -1279.800212937