Molecule SMILES: C1C2OC34COC(C13)C24
Rotational constants A, B, C (GHz): 3.50666, 1.99545, 1.68673
Dipole moment mu (Debye): 1.3056
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 828.4527
Zero-point vibrational energy (Hartree): 0.139194
Internal energy at 0 K (Hartree): -421.749509
Internal energy at 298.15 K (Hartree): -421.743837
Enthalpy at 298.15 K (Hartree): -421.742893
Free energy at 298.15 K (Hartree): -421.779153
Heat capacity at 298.15 K (cal/mol K): 25.025
Atomization energy at 0 K (kcal/mol): -1688.477999367
Atomization energy at 298.15 K (kcal/mol): -1700.02855753
Atomization enthalpy at 298.15 K (kcal/mol): -1709.511473538
Atomization free energy at 298.15 K (kcal/mol): -1570.939916086