Molecule SMILES: CCC12CC3C1C(C)C23
Rotational constants A, B, C (GHz): 2.29498, 1.58485, 1.12542
Dipole moment mu (Debye): 0.2099
Isotropic polarizability alpha (Bohr^3): 90.39
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3651
Electronic spatial extent r2 (Bohr^2): 1208.118
Zero-point vibrational energy (Hartree): 0.205489
Internal energy at 0 K (Hartree): -351.090581
Internal energy at 298.15 K (Hartree): -351.081684
Enthalpy at 298.15 K (Hartree): -351.080739
Free energy at 298.15 K (Hartree): -351.124075
Heat capacity at 298.15 K (cal/mol K): 34.894
Atomization energy at 0 K (kcal/mol): -2174.827594799
Atomization energy at 298.15 K (kcal/mol): -2189.6870079191
Atomization enthalpy at 298.15 K (kcal/mol): -2202.727272448
Atomization free energy at 298.15 K (kcal/mol): -2020.1045831961