Molecule SMILES: C1OC11CCC2CCC12
Rotational constants A, B, C (GHz): 2.92468, 1.51989, 1.22201
Dipole moment mu (Debye): 1.7445
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1092.2712
Zero-point vibrational energy (Hartree): 0.184421
Internal energy at 0 K (Hartree): -387.076535
Internal energy at 298.15 K (Hartree): -387.0688
Enthalpy at 298.15 K (Hartree): -387.067856
Free energy at 298.15 K (Hartree): -387.108917
Heat capacity at 298.15 K (cal/mol K): 31.073
Atomization energy at 0 K (kcal/mol): -2029.680370536
Atomization energy at 298.15 K (kcal/mol): -2043.4912161171
Atomization enthalpy at 298.15 K (kcal/mol): -2055.346116145
Atomization free energy at 298.15 K (kcal/mol): -1887.3745070251