Molecule SMILES: CC1(C)C2CCCCC12
Rotational constants A, B, C (GHz): 2.70704, 1.2647, 1.16781
Dipole moment mu (Debye): 0.1422
Isotropic polarizability alpha (Bohr^3): 92.33
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1255.1957
Zero-point vibrational energy (Hartree): 0.230905
Internal energy at 0 K (Hartree): -352.37048
Internal energy at 298.15 K (Hartree): -352.361258
Enthalpy at 298.15 K (Hartree): -352.360314
Free energy at 298.15 K (Hartree): -352.403634
Heat capacity at 298.15 K (cal/mol K): 36.958
Atomization energy at 0 K (kcal/mol): -2350.124116476
Atomization energy at 298.15 K (kcal/mol): -2366.5566946591
Atomization enthalpy at 298.15 K (kcal/mol): -2380.783578707
Atomization free energy at 298.15 K (kcal/mol): -2181.8167900411