Molecule SMILES: CC12CC1(C)C1OCC21
Rotational constants A, B, C (GHz): 2.29837, 1.7854, 1.38926
Dipole moment mu (Debye): 1.6476
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1052.8425
Zero-point vibrational energy (Hartree): 0.18239
Internal energy at 0 K (Hartree): -387.052966
Internal energy at 298.15 K (Hartree): -387.044453
Enthalpy at 298.15 K (Hartree): -387.043509
Free energy at 298.15 K (Hartree): -387.085517
Heat capacity at 298.15 K (cal/mol K): 33.376
Atomization energy at 0 K (kcal/mol): -2014.8906109151
Atomization energy at 298.15 K (kcal/mol): -2028.2132544941
Atomization enthalpy at 298.15 K (kcal/mol): -2040.068154522
Atomization free energy at 298.15 K (kcal/mol): -1872.6907964251