Molecule SMILES: C1OC11CCC11CCC1
Rotational constants A, B, C (GHz): 2.42425, 1.63554, 1.28188
Dipole moment mu (Debye): 1.6678
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1090.6282
Zero-point vibrational energy (Hartree): 0.182672
Internal energy at 0 K (Hartree): -387.048959
Internal energy at 298.15 K (Hartree): -387.040682
Enthalpy at 298.15 K (Hartree): -387.039738
Free energy at 298.15 K (Hartree): -387.081952
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -2012.3761823521
Atomization energy at 298.15 K (kcal/mol): -2025.846918055
Atomization enthalpy at 298.15 K (kcal/mol): -2037.701818083
Atomization free energy at 298.15 K (kcal/mol): -1870.4537268401