Molecule SMILES: CCC1CC11CC(C)C1
Rotational constants A, B, C (GHz): 4.06891, 0.79042, 0.74256
Dipole moment mu (Debye): 0.1584
Isotropic polarizability alpha (Bohr^3): 94.74
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1700.9275
Zero-point vibrational energy (Hartree): 0.228185
Internal energy at 0 K (Hartree): -352.344752
Internal energy at 298.15 K (Hartree): -352.334661
Enthalpy at 298.15 K (Hartree): -352.333717
Free energy at 298.15 K (Hartree): -352.379948
Heat capacity at 298.15 K (cal/mol K): 38.477
Atomization energy at 0 K (kcal/mol): -2333.9795649241
Atomization energy at 298.15 K (kcal/mol): -2349.8668377861
Atomization enthalpy at 298.15 K (kcal/mol): -2364.093721834
Atomization free energy at 298.15 K (kcal/mol): -2166.9536118671