Molecule SMILES: CC1C(C)(C)C11CCC1
Rotational constants A, B, C (GHz): 2.09543, 1.38158, 1.15862
Dipole moment mu (Debye): 0.0542
Isotropic polarizability alpha (Bohr^3): 93.57
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1283.1444
Zero-point vibrational energy (Hartree): 0.227398
Internal energy at 0 K (Hartree): -352.345422
Internal energy at 298.15 K (Hartree): -352.334962
Enthalpy at 298.15 K (Hartree): -352.334018
Free energy at 298.15 K (Hartree): -352.380347
Heat capacity at 298.15 K (cal/mol K): 39.629
Atomization energy at 0 K (kcal/mol): -2334.399995954
Atomization energy at 298.15 K (kcal/mol): -2350.0557179951
Atomization enthalpy at 298.15 K (kcal/mol): -2364.282602043
Atomization free energy at 298.15 K (kcal/mol): -2167.203987958