Molecule SMILES: CCCCC(C)(C)CC
Rotational constants A, B, C (GHz): 3.57619, 0.62404, 0.61334
Dipole moment mu (Debye): 0.0607
Isotropic polarizability alpha (Bohr^3): 100.16
HOMO energy (Hartree): -0.2911
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3671
Electronic spatial extent r2 (Bohr^2): 2083.3237
Zero-point vibrational energy (Hartree): 0.272578
Internal energy at 0 K (Hartree): -354.77935
Internal energy at 298.15 K (Hartree): -354.76689
Enthalpy at 298.15 K (Hartree): -354.765946
Free energy at 298.15 K (Hartree): -354.817436
Heat capacity at 298.15 K (cal/mol K): 45.749
Atomization energy at 0 K (kcal/mol): -2606.0084814781
Atomization energy at 298.15 K (kcal/mol): -2623.9633964951
Atomization enthalpy at 298.15 K (kcal/mol): -2640.562264563
Atomization free energy at 298.15 K (kcal/mol): -2414.054105887