Molecule SMILES: OC1C2C3OC4C(C23)C14
Rotational constants A, B, C (GHz): 2.75864, 2.03818, 1.89662
Dipole moment mu (Debye): 2.1081
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 824.8089
Zero-point vibrational energy (Hartree): 0.139381
Internal energy at 0 K (Hartree): -421.806072
Internal energy at 298.15 K (Hartree): -421.79999
Enthalpy at 298.15 K (Hartree): -421.799046
Free energy at 298.15 K (Hartree): -421.836234
Heat capacity at 298.15 K (cal/mol K): 26.242
Atomization energy at 0 K (kcal/mol): -1723.971790934
Atomization energy at 298.15 K (kcal/mol): -1735.265070407
Atomization enthalpy at 298.15 K (kcal/mol): -1744.747986415
Atomization free energy at 298.15 K (kcal/mol): -1606.758757315