Molecule SMILES: CC(C)(C)CC(C)(C)C
Rotational constants A, B, C (GHz): 2.29407, 0.99307, 0.98385
Dipole moment mu (Debye): 0.006
Isotropic polarizability alpha (Bohr^3): 98.85
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.353
Electronic spatial extent r2 (Bohr^2): 1527.9867
Zero-point vibrational energy (Hartree): 0.271892
Internal energy at 0 K (Hartree): -354.773656
Internal energy at 298.15 K (Hartree): -354.761677
Enthalpy at 298.15 K (Hartree): -354.760733
Free energy at 298.15 K (Hartree): -354.809384
Heat capacity at 298.15 K (cal/mol K): 46.961
Atomization energy at 0 K (kcal/mol): -2602.4354452321
Atomization energy at 298.15 K (kcal/mol): -2620.6921920781
Atomization enthalpy at 298.15 K (kcal/mol): -2637.291060146
Atomization free energy at 298.15 K (kcal/mol): -2409.0014034191