Molecule SMILES: CCCC(CC)CC
Rotational constants A, B, C (GHz): 2.13179, 1.15032, 0.81106
Dipole moment mu (Debye): 0.0469
Isotropic polarizability alpha (Bohr^3): 89.28
HOMO energy (Hartree): -0.2945
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3854
Electronic spatial extent r2 (Bohr^2): 1561.9638
Zero-point vibrational energy (Hartree): 0.244963
Internal energy at 0 K (Hartree): -315.490766
Internal energy at 298.15 K (Hartree): -315.479656
Enthalpy at 298.15 K (Hartree): -315.478712
Free energy at 298.15 K (Hartree): -315.527417
Heat capacity at 298.15 K (cal/mol K): 39.853
Atomization energy at 0 K (kcal/mol): -2329.110095084
Atomization energy at 298.15 K (kcal/mol): -2345.24586151
Atomization enthalpy at 298.15 K (kcal/mol): -2360.066369072
Atomization free energy at 298.15 K (kcal/mol): -2158.7533242551