Molecule SMILES: CC1C2C3C2C(C)(C)C13
Rotational constants A, B, C (GHz): 2.51844, 1.66664, 1.28718
Dipole moment mu (Debye): 0.2683
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1114.7618
Zero-point vibrational energy (Hartree): 0.205325
Internal energy at 0 K (Hartree): -351.108918
Internal energy at 298.15 K (Hartree): -351.100009
Enthalpy at 298.15 K (Hartree): -351.099065
Free energy at 298.15 K (Hartree): -351.141766
Heat capacity at 298.15 K (cal/mol K): 35.806
Atomization energy at 0 K (kcal/mol): -2186.3342273321
Atomization energy at 298.15 K (kcal/mol): -2201.1861103441
Atomization enthalpy at 298.15 K (kcal/mol): -2214.227002382
Atomization free energy at 298.15 K (kcal/mol): -2031.2058449151