Molecule SMILES: OC1CC2OC3COC123
Rotational constants A, B, C (GHz): 2.65397, 1.7633, 1.34908
Dipole moment mu (Debye): 1.7702
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 972.7955
Zero-point vibrational energy (Hartree): 0.135832
Internal energy at 0 K (Hartree): -458.889872
Internal energy at 298.15 K (Hartree): -458.882434
Enthalpy at 298.15 K (Hartree): -458.881489
Free energy at 298.15 K (Hartree): -458.921694
Heat capacity at 298.15 K (cal/mol K): 29.096
Atomization energy at 0 K (kcal/mol): -1639.8811923711
Atomization energy at 298.15 K (kcal/mol): -1650.322942131
Atomization enthalpy at 298.15 K (kcal/mol): -1659.80523063
Atomization free energy at 298.15 K (kcal/mol): -1523.45380002