Molecule SMILES: C1CC23CC4CC12CC34
Rotational constants A, B, C (GHz): 2.79397, 1.97356, 1.79001
Dipole moment mu (Debye): 0.1376
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0961
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 908.4373
Zero-point vibrational energy (Hartree): 0.1861
Internal energy at 0 K (Hartree): -349.889549
Internal energy at 298.15 K (Hartree): -349.88312
Enthalpy at 298.15 K (Hartree): -349.882176
Free energy at 298.15 K (Hartree): -349.919689
Heat capacity at 298.15 K (cal/mol K): 28.872
Atomization energy at 0 K (kcal/mol): -2049.020825425
Atomization energy at 298.15 K (kcal/mol): -2063.6518252691
Atomization enthalpy at 298.15 K (kcal/mol): -2075.506725297
Atomization free energy at 298.15 K (kcal/mol): -1905.5641104081