Molecule SMILES: CCCCC(C)CC
Rotational constants A, B, C (GHz): 5.36778, 0.68248, 0.64009
Dipole moment mu (Debye): 0.0608
Isotropic polarizability alpha (Bohr^3): 89.83
HOMO energy (Hartree): -0.2945
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3799
Electronic spatial extent r2 (Bohr^2): 1899.8713
Zero-point vibrational energy (Hartree): 0.24487
Internal energy at 0 K (Hartree): -315.49305
Internal energy at 298.15 K (Hartree): -315.481905
Enthalpy at 298.15 K (Hartree): -315.480961
Free energy at 298.15 K (Hartree): -315.529855
Heat capacity at 298.15 K (cal/mol K): 39.816
Atomization energy at 0 K (kcal/mol): -2330.54332564
Atomization energy at 298.15 K (kcal/mol): -2346.657129251
Atomization enthalpy at 298.15 K (kcal/mol): -2361.477636813
Atomization free energy at 298.15 K (kcal/mol): -2160.283191197