Molecule SMILES: COC1C2CC3CC3C12
Rotational constants A, B, C (GHz): 2.81171, 1.40786, 1.33229
Dipole moment mu (Debye): 1.2149
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1100.1155
Zero-point vibrational energy (Hartree): 0.184097
Internal energy at 0 K (Hartree): -387.052037
Internal energy at 298.15 K (Hartree): -387.04394
Enthalpy at 298.15 K (Hartree): -387.042996
Free energy at 298.15 K (Hartree): -387.084606
Heat capacity at 298.15 K (cal/mol K): 31.946
Atomization energy at 0 K (kcal/mol): -2014.307655054
Atomization energy at 298.15 K (kcal/mol): -2027.8913423771
Atomization enthalpy at 298.15 K (kcal/mol): -2039.746242405
Atomization free energy at 298.15 K (kcal/mol): -1872.1191357261