Molecule SMILES: CCCCCC
Rotational constants A, B, C (GHz): 14.60008, 1.12793, 1.08923
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.3039
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3957
Electronic spatial extent r2 (Bohr^2): 1142.2706
Zero-point vibrational energy (Hartree): 0.188559
Internal energy at 0 K (Hartree): -236.917873
Internal energy at 298.15 K (Hartree): -236.909445
Enthalpy at 298.15 K (Hartree): -236.908501
Free energy at 298.15 K (Hartree): -236.950436
Heat capacity at 298.15 K (cal/mol K): 29.423
Atomization energy at 0 K (kcal/mol): -1777.995923271
Atomization energy at 298.15 K (kcal/mol): -1790.482097353
Atomization enthalpy at 298.15 K (kcal/mol): -1801.745883903
Atomization free energy at 298.15 K (kcal/mol): -1650.070056004