Molecule SMILES: OC1CC23CC2(CC3)C1
Rotational constants A, B, C (GHz): 3.3562, 1.41151, 1.32721
Dipole moment mu (Debye): 1.5775
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1062.4315
Zero-point vibrational energy (Hartree): 0.184733
Internal energy at 0 K (Hartree): -387.063538
Internal energy at 298.15 K (Hartree): -387.055853
Enthalpy at 298.15 K (Hartree): -387.054909
Free energy at 298.15 K (Hartree): -387.095079
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -2021.524636063
Atomization energy at 298.15 K (kcal/mol): -2035.3668570941
Atomization enthalpy at 298.15 K (kcal/mol): -2047.221757122
Atomization free energy at 298.15 K (kcal/mol): -1878.691037483