Molecule SMILES: CC1(C)C2CC(C)(C)C12
Rotational constants A, B, C (GHz): 2.7502, 1.24667, 1.11278
Dipole moment mu (Debye): 0.1356
Isotropic polarizability alpha (Bohr^3): 93.36
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1289.4343
Zero-point vibrational energy (Hartree): 0.227294
Internal energy at 0 K (Hartree): -352.340202
Internal energy at 298.15 K (Hartree): -352.33019
Enthalpy at 298.15 K (Hartree): -352.329246
Free energy at 298.15 K (Hartree): -352.373771
Heat capacity at 298.15 K (cal/mol K): 39.942
Atomization energy at 0 K (kcal/mol): -2331.124398974
Atomization energy at 298.15 K (kcal/mol): -2347.0612450471
Atomization enthalpy at 298.15 K (kcal/mol): -2361.288129095
Atomization free energy at 298.15 K (kcal/mol): -2163.077488774