Molecule SMILES: CC(C)CCC(C)C
Rotational constants A, B, C (GHz): 3.84575, 0.84947, 0.73294
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 89.43
HOMO energy (Hartree): -0.2964
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.379
Electronic spatial extent r2 (Bohr^2): 1680.6032
Zero-point vibrational energy (Hartree): 0.244479
Internal energy at 0 K (Hartree): -315.494298
Internal energy at 298.15 K (Hartree): -315.483261
Enthalpy at 298.15 K (Hartree): -315.482316
Free energy at 298.15 K (Hartree): -315.530803
Heat capacity at 298.15 K (cal/mol K): 40.343
Atomization energy at 0 K (kcal/mol): -2331.326456872
Atomization energy at 298.15 K (kcal/mol): -2347.5080314551
Atomization enthalpy at 298.15 K (kcal/mol): -2362.327911508
Atomization free energy at 298.15 K (kcal/mol): -2160.878069729