Molecule SMILES: CCCCC(C)CCC
Rotational constants A, B, C (GHz): 4.46282, 0.48223, 0.45353
Dipole moment mu (Debye): 0.0435
Isotropic polarizability alpha (Bohr^3): 101.29
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3771
Electronic spatial extent r2 (Bohr^2): 2604.0381
Zero-point vibrational energy (Hartree): 0.273396
Internal energy at 0 K (Hartree): -354.781281
Internal energy at 298.15 K (Hartree): -354.768824
Enthalpy at 298.15 K (Hartree): -354.76788
Free energy at 298.15 K (Hartree): -354.820064
Heat capacity at 298.15 K (cal/mol K): 44.63
Atomization energy at 0 K (kcal/mol): -2607.220201357
Atomization energy at 298.15 K (kcal/mol): -2625.1769989011
Atomization enthalpy at 298.15 K (kcal/mol): -2641.775866969
Atomization free energy at 298.15 K (kcal/mol): -2415.7031995391