Molecule SMILES: C1OC2C3OC2C3O1
Rotational constants A, B, C (GHz): 4.50429, 2.34004, 1.91069
Dipole moment mu (Debye): 0.9945
Isotropic polarizability alpha (Bohr^3): 55.73
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 689.5261
Zero-point vibrational energy (Hartree): 0.109028
Internal energy at 0 K (Hartree): -419.595377
Internal energy at 298.15 K (Hartree): -419.589981
Enthalpy at 298.15 K (Hartree): -419.589037
Free energy at 298.15 K (Hartree): -419.624672
Heat capacity at 298.15 K (cal/mol K): 21.938
Atomization energy at 0 K (kcal/mol): -1359.273600278
Atomization energy at 298.15 K (kcal/mol): -1368.330437675
Atomization enthalpy at 298.15 K (kcal/mol): -1376.034993177
Atomization free energy at 298.15 K (kcal/mol): -1263.758572861