Molecule SMILES: O=C1C2OC3CC2C1O3
Rotational constants A, B, C (GHz): 3.43188, 1.75181, 1.66249
Dipole moment mu (Debye): 3.8371
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 841.0843
Zero-point vibrational energy (Hartree): 0.11495
Internal energy at 0 K (Hartree): -457.761689
Internal energy at 298.15 K (Hartree): -457.755669
Enthalpy at 298.15 K (Hartree): -457.754724
Free energy at 298.15 K (Hartree): -457.792068
Heat capacity at 298.15 K (cal/mol K): 24.555
Atomization energy at 0 K (kcal/mol): -1559.7878261381
Atomization energy at 298.15 K (kcal/mol): -1569.342278172
Atomization enthalpy at 298.15 K (kcal/mol): -1577.638574661
Atomization free energy at 298.15 K (kcal/mol): -1455.825900072