Molecule SMILES: CCCCC1(CCC1)C
Rotational constants A, B, C (GHz): 3.56416, 0.69004, 0.67219
Dipole moment mu (Debye): 0.0518
Isotropic polarizability alpha (Bohr^3): 96.56
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3562
Electronic spatial extent r2 (Bohr^2): 1896.196
Zero-point vibrational energy (Hartree): 0.251302
Internal energy at 0 K (Hartree): -353.562591
Internal energy at 298.15 K (Hartree): -353.551688
Enthalpy at 298.15 K (Hartree): -353.550744
Free energy at 298.15 K (Hartree): -353.599046
Heat capacity at 298.15 K (cal/mol K): 40.832
Atomization energy at 0 K (kcal/mol): -2470.332878061
Atomization energy at 298.15 K (kcal/mol): -2487.4877191031
Atomization enthalpy at 298.15 K (kcal/mol): -2502.900595161
Atomization free energy at 298.15 K (kcal/mol): -2290.725997063