Molecule SMILES: C1OC2C3OC3COC12
Rotational constants A, B, C (GHz): 2.91196, 1.85187, 1.37424
Dipole moment mu (Debye): 3.1207
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 938.4305
Zero-point vibrational energy (Hartree): 0.137556
Internal energy at 0 K (Hartree): -458.915617
Internal energy at 298.15 K (Hartree): -458.908667
Enthalpy at 298.15 K (Hartree): -458.907723
Free energy at 298.15 K (Hartree): -458.947487
Heat capacity at 298.15 K (cal/mol K): 26.853
Atomization energy at 0 K (kcal/mol): -1656.0364115761
Atomization energy at 298.15 K (kcal/mol): -1666.784385728
Atomization enthalpy at 298.15 K (kcal/mol): -1676.267301736
Atomization free energy at 298.15 K (kcal/mol): -1539.6391396571