Molecule SMILES: CC1C2CC(C)(C)C12
Rotational constants A, B, C (GHz): 3.2915, 1.75264, 1.47994
Dipole moment mu (Debye): 0.1781
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 988.4199
Zero-point vibrational energy (Hartree): 0.199723
Internal energy at 0 K (Hartree): -313.048861
Internal energy at 298.15 K (Hartree): -313.040261
Enthalpy at 298.15 K (Hartree): -313.039317
Free energy at 298.15 K (Hartree): -313.080969
Heat capacity at 298.15 K (cal/mol K): 34.02
Atomization energy at 0 K (kcal/mol): -2052.495970267
Atomization energy at 298.15 K (kcal/mol): -2066.652573307
Atomization enthalpy at 298.15 K (kcal/mol): -2079.101096849
Atomization free energy at 298.15 K (kcal/mol): -1906.030349595