Molecule SMILES: C1OC2CCOCC2O1
Rotational constants A, B, C (GHz): 3.28009, 1.45578, 1.07523
Dipole moment mu (Debye): 0.9913
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1104.7785
Zero-point vibrational energy (Hartree): 0.162279
Internal energy at 0 K (Hartree): -460.15821
Internal energy at 298.15 K (Hartree): -460.150866
Enthalpy at 298.15 K (Hartree): -460.149922
Free energy at 298.15 K (Hartree): -460.190186
Heat capacity at 298.15 K (cal/mol K): 28.673
Atomization energy at 0 K (kcal/mol): -1807.9230824991
Atomization energy at 298.15 K (kcal/mol): -1820.200923593
Atomization enthalpy at 298.15 K (kcal/mol): -1830.869831611
Atomization free energy at 298.15 K (kcal/mol): -1678.221364762