Molecule SMILES: CC1C(C)C11CCCC1
Rotational constants A, B, C (GHz): 2.55806, 1.15414, 1.10348
Dipole moment mu (Debye): 0.0368
Isotropic polarizability alpha (Bohr^3): 92.87
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1330.4355
Zero-point vibrational energy (Hartree): 0.229976
Internal energy at 0 K (Hartree): -352.369342
Internal energy at 298.15 K (Hartree): -352.359655
Enthalpy at 298.15 K (Hartree): -352.358711
Free energy at 298.15 K (Hartree): -352.403825
Heat capacity at 298.15 K (cal/mol K): 37.437
Atomization energy at 0 K (kcal/mol): -2349.4100112341
Atomization energy at 298.15 K (kcal/mol): -2365.5507977321
Atomization enthalpy at 298.15 K (kcal/mol): -2379.77768178
Atomization free energy at 298.15 K (kcal/mol): -2181.93664426