Molecule SMILES: CC1C2OCC3CC3C12
Rotational constants A, B, C (GHz): 2.59389, 1.65783, 1.42045
Dipole moment mu (Debye): 1.2752
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1036.4821
Zero-point vibrational energy (Hartree): 0.184893
Internal energy at 0 K (Hartree): -387.062552
Internal energy at 298.15 K (Hartree): -387.054764
Enthalpy at 298.15 K (Hartree): -387.05382
Free energy at 298.15 K (Hartree): -387.094434
Heat capacity at 298.15 K (cal/mol K): 31.718
Atomization energy at 0 K (kcal/mol): -2020.905912189
Atomization energy at 298.15 K (kcal/mol): -2034.683499793
Atomization enthalpy at 298.15 K (kcal/mol): -2046.538399821
Atomization free energy at 298.15 K (kcal/mol): -1878.286294178