Molecule SMILES: C1CC2(C1)CCC23CC3
Rotational constants A, B, C (GHz): 2.65574, 1.40818, 1.199
Dipole moment mu (Debye): 0.0975
Isotropic polarizability alpha (Bohr^3): 89.53
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.345
Electronic spatial extent r2 (Bohr^2): 1178.4469
Zero-point vibrational energy (Hartree): 0.206519
Internal energy at 0 K (Hartree): -351.121956
Internal energy at 298.15 K (Hartree): -351.113415
Enthalpy at 298.15 K (Hartree): -351.112471
Free energy at 298.15 K (Hartree): -351.155102
Heat capacity at 298.15 K (cal/mol K): 34.187
Atomization energy at 0 K (kcal/mol): -2194.5156896741
Atomization energy at 298.15 K (kcal/mol): -2209.5984959981
Atomization enthalpy at 298.15 K (kcal/mol): -2222.639388036
Atomization free energy at 298.15 K (kcal/mol): -2039.5743049391