Molecule SMILES: OC1C2OCC(O)C12
Rotational constants A, B, C (GHz): 2.8238, 2.45205, 1.90425
Dipole moment mu (Debye): 2.1203
Isotropic polarizability alpha (Bohr^3): 58.84
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 761.1473
Zero-point vibrational energy (Hartree): 0.131927
Internal energy at 0 K (Hartree): -420.849061
Internal energy at 298.15 K (Hartree): -420.842333
Enthalpy at 298.15 K (Hartree): -420.841389
Free energy at 298.15 K (Hartree): -420.879804
Heat capacity at 298.15 K (cal/mol K): 26.671
Atomization energy at 0 K (kcal/mol): -1518.1199735201
Atomization energy at 298.15 K (kcal/mol): -1528.118074417
Atomization enthalpy at 298.15 K (kcal/mol): -1537.008621929
Atomization free energy at 298.15 K (kcal/mol): -1410.142617363