Molecule SMILES: C1CC23CC(CCC2)C13
Rotational constants A, B, C (GHz): 2.68333, 1.67605, 1.50724
Dipole moment mu (Debye): 0.0867
Isotropic polarizability alpha (Bohr^3): 89.88
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1032.1068
Zero-point vibrational energy (Hartree): 0.2098
Internal energy at 0 K (Hartree): -351.077791
Internal energy at 298.15 K (Hartree): -351.070615
Enthalpy at 298.15 K (Hartree): -351.069671
Free energy at 298.15 K (Hartree): -351.108728
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -2166.801754689
Atomization energy at 298.15 K (kcal/mol): -2182.7411107981
Atomization enthalpy at 298.15 K (kcal/mol): -2195.782002836
Atomization free energy at 298.15 K (kcal/mol): -2010.474202573