Molecule SMILES: CCCC(C)C(C)CC
Rotational constants A, B, C (GHz): 3.18214, 0.67929, 0.59603
Dipole moment mu (Debye): 0.0571
Isotropic polarizability alpha (Bohr^3): 100.34
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3749
Electronic spatial extent r2 (Bohr^2): 2058.9359
Zero-point vibrational energy (Hartree): 0.273215
Internal energy at 0 K (Hartree): -354.776036
Internal energy at 298.15 K (Hartree): -354.763681
Enthalpy at 298.15 K (Hartree): -354.762737
Free energy at 298.15 K (Hartree): -354.814253
Heat capacity at 298.15 K (cal/mol K): 45.21
Atomization energy at 0 K (kcal/mol): -2603.928916652
Atomization energy at 298.15 K (kcal/mol): -2621.9497201141
Atomization enthalpy at 298.15 K (kcal/mol): -2638.548588182
Atomization free energy at 298.15 K (kcal/mol): -2412.0567447401