Molecule SMILES: COC1(C)CC2CC12
Rotational constants A, B, C (GHz): 3.43093, 1.74829, 1.54508
Dipole moment mu (Debye): 1.1017
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 940.0966
Zero-point vibrational energy (Hartree): 0.176059
Internal energy at 0 K (Hartree): -348.969067
Internal energy at 298.15 K (Hartree): -348.960814
Enthalpy at 298.15 K (Hartree): -348.95987
Free energy at 298.15 K (Hartree): -349.001215
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1866.091284272
Atomization energy at 298.15 K (kcal/mol): -1878.687899938
Atomization enthalpy at 298.15 K (kcal/mol): -1889.95043147
Atomization free energy at 298.15 K (kcal/mol): -1732.76570206