Molecule SMILES: COC1CC2C3CC3C12
Rotational constants A, B, C (GHz): 3.19809, 1.33998, 1.19708
Dipole moment mu (Debye): 0.9366
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1139.4792
Zero-point vibrational energy (Hartree): 0.183182
Internal energy at 0 K (Hartree): -387.021043
Internal energy at 298.15 K (Hartree): -387.012974
Enthalpy at 298.15 K (Hartree): -387.01203
Free energy at 298.15 K (Hartree): -387.053569
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -1994.8586411081
Atomization energy at 298.15 K (kcal/mol): -2008.4598986831
Atomization enthalpy at 298.15 K (kcal/mol): -2020.314798711
Atomization free energy at 298.15 K (kcal/mol): -1852.643138893