Molecule SMILES: CCCCC(C)(C)C
Rotational constants A, B, C (GHz): 3.81752, 0.84754, 0.83576
Dipole moment mu (Debye): 0.0303
Isotropic polarizability alpha (Bohr^3): 89.15
HOMO energy (Hartree): -0.296
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3724
Electronic spatial extent r2 (Bohr^2): 1595.5845
Zero-point vibrational energy (Hartree): 0.244064
Internal energy at 0 K (Hartree): -315.494427
Internal energy at 298.15 K (Hartree): -315.48342
Enthalpy at 298.15 K (Hartree): -315.482476
Free energy at 298.15 K (Hartree): -315.530094
Heat capacity at 298.15 K (cal/mol K): 40.802
Atomization energy at 0 K (kcal/mol): -2331.407405533
Atomization energy at 298.15 K (kcal/mol): -2347.6078053861
Atomization enthalpy at 298.15 K (kcal/mol): -2362.428312948
Atomization free energy at 298.15 K (kcal/mol): -2160.4331658481