Molecule SMILES: C1C2OCCC3OCC123
Rotational constants A, B, C (GHz): 2.43906, 1.97631, 1.34344
Dipole moment mu (Debye): 0.6717
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 986.9417
Zero-point vibrational energy (Hartree): 0.16126
Internal energy at 0 K (Hartree): -422.991285
Internal energy at 298.15 K (Hartree): -422.984089
Enthalpy at 298.15 K (Hartree): -422.983144
Free energy at 298.15 K (Hartree): -423.02268
Heat capacity at 298.15 K (cal/mol K): 29.122
Atomization energy at 0 K (kcal/mol): -1839.8519954371
Atomization energy at 298.15 K (kcal/mol): -1852.2233353721
Atomization enthalpy at 298.15 K (kcal/mol): -1862.891615881
Atomization free energy at 298.15 K (kcal/mol): -1710.041718643