Molecule SMILES: C1CC23C4C5C4C12CC35
Rotational constants A, B, C (GHz): 3.14585, 2.08087, 1.86692
Dipole moment mu (Debye): 0.1479
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 843.5424
Zero-point vibrational energy (Hartree): 0.161748
Internal energy at 0 K (Hartree): -348.63731
Internal energy at 298.15 K (Hartree): -348.631192
Enthalpy at 298.15 K (Hartree): -348.630248
Free energy at 298.15 K (Hartree): -348.667191
Heat capacity at 298.15 K (cal/mol K): 27.28
Atomization energy at 0 K (kcal/mol): -1891.0812026881
Atomization energy at 298.15 K (kcal/mol): -1904.1302523431
Atomization enthalpy at 298.15 K (kcal/mol): -1914.799160361
Atomization free energy at 298.15 K (kcal/mol): -1760.8329246121