Molecule SMILES: C1CC11CC2CCOC12
Rotational constants A, B, C (GHz): 3.09947, 1.4851, 1.25985
Dipole moment mu (Debye): 1.3795
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1083.8681
Zero-point vibrational energy (Hartree): 0.184817
Internal energy at 0 K (Hartree): -387.074721
Internal energy at 298.15 K (Hartree): -387.067068
Enthalpy at 298.15 K (Hartree): -387.066124
Free energy at 298.15 K (Hartree): -387.106905
Heat capacity at 298.15 K (cal/mol K): 30.927
Atomization energy at 0 K (kcal/mol): -2028.5420692101
Atomization energy at 298.15 K (kcal/mol): -2042.4043705291
Atomization enthalpy at 298.15 K (kcal/mol): -2054.259270557
Atomization free energy at 298.15 K (kcal/mol): -1886.1119589171