Molecule SMILES: COC1CC11CC2CC12
Rotational constants A, B, C (GHz): 3.8335, 1.02631, 0.99272
Dipole moment mu (Debye): 0.9913
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1317.6354
Zero-point vibrational energy (Hartree): 0.181909
Internal energy at 0 K (Hartree): -387.028795
Internal energy at 298.15 K (Hartree): -387.020082
Enthalpy at 298.15 K (Hartree): -387.019138
Free energy at 298.15 K (Hartree): -387.062259
Heat capacity at 298.15 K (cal/mol K): 33.511
Atomization energy at 0 K (kcal/mol): -1999.7230908761
Atomization energy at 298.15 K (kcal/mol): -2012.9202326551
Atomization enthalpy at 298.15 K (kcal/mol): -2024.775132683
Atomization free energy at 298.15 K (kcal/mol): -1858.096192103