Molecule SMILES: CC1(C)CC11CC=CC1
Rotational constants A, B, C (GHz): 2.97797, 1.27171, 1.07257
Dipole moment mu (Debye): 0.166
Isotropic polarizability alpha (Bohr^3): 90.75
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1245.9081
Zero-point vibrational energy (Hartree): 0.205619
Internal energy at 0 K (Hartree): -351.164279
Internal energy at 298.15 K (Hartree): -351.155138
Enthalpy at 298.15 K (Hartree): -351.154194
Free energy at 298.15 K (Hartree): -351.197674
Heat capacity at 298.15 K (cal/mol K): 36.129
Atomization energy at 0 K (kcal/mol): -2221.0737530811
Atomization energy at 298.15 K (kcal/mol): -2235.7800540051
Atomization enthalpy at 298.15 K (kcal/mol): -2248.820946043
Atomization free energy at 298.15 K (kcal/mol): -2066.2886180871