Molecule SMILES: C1OC23COC4C(C24)C13
Rotational constants A, B, C (GHz): 3.373, 1.92099, 1.55492
Dipole moment mu (Debye): 1.422
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 867.3207
Zero-point vibrational energy (Hartree): 0.138354
Internal energy at 0 K (Hartree): -421.754369
Internal energy at 298.15 K (Hartree): -421.748237
Enthalpy at 298.15 K (Hartree): -421.747293
Free energy at 298.15 K (Hartree): -421.784543
Heat capacity at 298.15 K (cal/mol K): 25.942
Atomization energy at 0 K (kcal/mol): -1691.5276931071
Atomization energy at 298.15 K (kcal/mol): -1702.7895971301
Atomization enthalpy at 298.15 K (kcal/mol): -1712.272513138
Atomization free energy at 298.15 K (kcal/mol): -1574.322189596