Molecule SMILES: C1OC23COC12C1OC31
Rotational constants A, B, C (GHz): 2.87393, 2.09069, 1.77467
Dipole moment mu (Debye): 1.5525
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 809.0127
Zero-point vibrational energy (Hartree): 0.112667
Internal energy at 0 K (Hartree): -457.623979
Internal energy at 298.15 K (Hartree): -457.617703
Enthalpy at 298.15 K (Hartree): -457.616759
Free energy at 298.15 K (Hartree): -457.65429
Heat capacity at 298.15 K (cal/mol K): 25.619
Atomization energy at 0 K (kcal/mol): -1473.3735617481
Atomization energy at 298.15 K (kcal/mol): -1482.7673714781
Atomization enthalpy at 298.15 K (kcal/mol): -1491.0642954761
Atomization free energy at 298.15 K (kcal/mol): -1369.36896507