Molecule SMILES: C1OC2COCC3OC123
Rotational constants A, B, C (GHz): 2.51334, 1.97743, 1.33524
Dipole moment mu (Debye): 0.7382
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 955.5049
Zero-point vibrational energy (Hartree): 0.137282
Internal energy at 0 K (Hartree): -458.912643
Internal energy at 298.15 K (Hartree): -458.90571
Enthalpy at 298.15 K (Hartree): -458.904766
Free energy at 298.15 K (Hartree): -458.943898
Heat capacity at 298.15 K (cal/mol K): 27.485
Atomization energy at 0 K (kcal/mol): -1654.1701998101
Atomization energy at 298.15 K (kcal/mol): -1664.928841615
Atomization enthalpy at 298.15 K (kcal/mol): -1674.4117576231
Atomization free energy at 298.15 K (kcal/mol): -1537.387009856