Molecule SMILES: C1C2CC3C4CC3(C4)C12
Rotational constants A, B, C (GHz): 3.34815, 1.63696, 1.4586
Dipole moment mu (Debye): 0.2761
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 988.7346
Zero-point vibrational energy (Hartree): 0.186274
Internal energy at 0 K (Hartree): -349.875715
Internal energy at 298.15 K (Hartree): -349.869202
Enthalpy at 298.15 K (Hartree): -349.868257
Free energy at 298.15 K (Hartree): -349.906056
Heat capacity at 298.15 K (cal/mol K): 29.095
Atomization energy at 0 K (kcal/mol): -2040.3398659191
Atomization energy at 298.15 K (kcal/mol): -2054.918155007
Atomization enthalpy at 298.15 K (kcal/mol): -2066.772427526
Atomization free energy at 298.15 K (kcal/mol): -1897.009280211