Molecule SMILES: CC1CC23CC(C)(C2)C13
Rotational constants A, B, C (GHz): 2.83928, 1.41248, 1.17604
Dipole moment mu (Debye): 0.2178
Isotropic polarizability alpha (Bohr^3): 92.03
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1186.0954
Zero-point vibrational energy (Hartree): 0.205752
Internal energy at 0 K (Hartree): -351.047197
Internal energy at 298.15 K (Hartree): -351.038601
Enthalpy at 298.15 K (Hartree): -351.037657
Free energy at 298.15 K (Hartree): -351.07966
Heat capacity at 298.15 K (cal/mol K): 35.066
Atomization energy at 0 K (kcal/mol): -2147.603744343
Atomization energy at 298.15 K (kcal/mol): -2162.6520376721
Atomization enthalpy at 298.15 K (kcal/mol): -2175.69292971
Atomization free energy at 298.15 K (kcal/mol): -1992.233770961