Molecule SMILES: CCC1CC(C)C11CC1
Rotational constants A, B, C (GHz): 2.35674, 1.19895, 0.92178
Dipole moment mu (Debye): 0.1357
Isotropic polarizability alpha (Bohr^3): 93.21
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3445
Electronic spatial extent r2 (Bohr^2): 1428.3508
Zero-point vibrational energy (Hartree): 0.228267
Internal energy at 0 K (Hartree): -352.344382
Internal energy at 298.15 K (Hartree): -352.334351
Enthalpy at 298.15 K (Hartree): -352.333406
Free energy at 298.15 K (Hartree): -352.379198
Heat capacity at 298.15 K (cal/mol K): 38.566
Atomization energy at 0 K (kcal/mol): -2333.747386594
Atomization energy at 298.15 K (kcal/mol): -2349.6723099961
Atomization enthalpy at 298.15 K (kcal/mol): -2363.898566535
Atomization free energy at 298.15 K (kcal/mol): -2166.482980117