Molecule SMILES: CCCCCC(C)CC
Rotational constants A, B, C (GHz): 5.0111, 0.45602, 0.43536
Dipole moment mu (Debye): 0.0448
Isotropic polarizability alpha (Bohr^3): 101.26
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3771
Electronic spatial extent r2 (Bohr^2): 2701.026
Zero-point vibrational energy (Hartree): 0.273149
Internal energy at 0 K (Hartree): -354.781619
Internal energy at 298.15 K (Hartree): -354.769076
Enthalpy at 298.15 K (Hartree): -354.768131
Free energy at 298.15 K (Hartree): -354.820877
Heat capacity at 298.15 K (cal/mol K): 44.716
Atomization energy at 0 K (kcal/mol): -2607.432299399
Atomization energy at 298.15 K (kcal/mol): -2625.3351311691
Atomization enthalpy at 298.15 K (kcal/mol): -2641.933371728
Atomization free energy at 298.15 K (kcal/mol): -2416.2133643561