Molecule SMILES: CCCC(C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.48983, 0.84709, 0.7642
Dipole moment mu (Debye): 0.0574
Isotropic polarizability alpha (Bohr^3): 99.34
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3661
Electronic spatial extent r2 (Bohr^2): 1755.8735
Zero-point vibrational energy (Hartree): 0.272397
Internal energy at 0 K (Hartree): -354.776936
Internal energy at 298.15 K (Hartree): -354.764653
Enthalpy at 298.15 K (Hartree): -354.763709
Free energy at 298.15 K (Hartree): -354.81411
Heat capacity at 298.15 K (cal/mol K): 46.221
Atomization energy at 0 K (kcal/mol): -2604.493674752
Atomization energy at 298.15 K (kcal/mol): -2622.5596588621
Atomization enthalpy at 298.15 K (kcal/mol): -2639.15852693
Atomization free energy at 298.15 K (kcal/mol): -2411.9670109531