Molecule SMILES: C1C2OC3CCCC3C12
Rotational constants A, B, C (GHz): 2.89399, 1.68774, 1.4077
Dipole moment mu (Debye): 1.4018
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1011.1355
Zero-point vibrational energy (Hartree): 0.186028
Internal energy at 0 K (Hartree): -387.096374
Internal energy at 298.15 K (Hartree): -387.08921
Enthalpy at 298.15 K (Hartree): -387.088266
Free energy at 298.15 K (Hartree): -387.127882
Heat capacity at 298.15 K (cal/mol K): 29.779
Atomization energy at 0 K (kcal/mol): -2042.1295215871
Atomization energy at 298.15 K (kcal/mol): -2056.298674807
Atomization enthalpy at 298.15 K (kcal/mol): -2068.153574835
Atomization free energy at 298.15 K (kcal/mol): -1899.27521521