Molecule SMILES: C1CC11C2C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.19511, 1.52388, 1.4848
Dipole moment mu (Debye): 0.1474
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0957
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 957.3583
Zero-point vibrational energy (Hartree): 0.161184
Internal energy at 0 K (Hartree): -348.659455
Internal energy at 298.15 K (Hartree): -348.653036
Enthalpy at 298.15 K (Hartree): -348.652092
Free energy at 298.15 K (Hartree): -348.689892
Heat capacity at 298.15 K (cal/mol K): 27.847
Atomization energy at 0 K (kcal/mol): -1904.977389493
Atomization energy at 298.15 K (kcal/mol): -1917.8375589391
Atomization enthalpy at 298.15 K (kcal/mol): -1928.506466957
Atomization free energy at 298.15 K (kcal/mol): -1775.078006421