Molecule SMILES: C1C2OC3C4OC(C24)C13
Rotational constants A, B, C (GHz): 3.31045, 2.16406, 1.91245
Dipole moment mu (Debye): 1.5446
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 780.839
Zero-point vibrational energy (Hartree): 0.140801
Internal energy at 0 K (Hartree): -421.802991
Internal energy at 298.15 K (Hartree): -421.797825
Enthalpy at 298.15 K (Hartree): -421.796881
Free energy at 298.15 K (Hartree): -421.832235
Heat capacity at 298.15 K (cal/mol K): 23.479
Atomization energy at 0 K (kcal/mol): -1722.0384357051
Atomization energy at 298.15 K (kcal/mol): -1733.906513422
Atomization enthalpy at 298.15 K (kcal/mol): -1743.38942943
Atomization free energy at 298.15 K (kcal/mol): -1604.249348824