Molecule SMILES: OCC1OCOC2CC12
Rotational constants A, B, C (GHz): 3.08165, 1.31102, 1.0223
Dipole moment mu (Debye): 1.7405
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1170.0987
Zero-point vibrational energy (Hartree): 0.160667
Internal energy at 0 K (Hartree): -460.139144
Internal energy at 298.15 K (Hartree): -460.13111
Enthalpy at 298.15 K (Hartree): -460.130166
Free energy at 298.15 K (Hartree): -460.17183
Heat capacity at 298.15 K (cal/mol K): 31.134
Atomization energy at 0 K (kcal/mol): -1795.9589959051
Atomization energy at 298.15 K (kcal/mol): -1807.803855789
Atomization enthalpy at 298.15 K (kcal/mol): -1818.472763807
Atomization free energy at 298.15 K (kcal/mol): -1666.702809558