Molecule SMILES: CCCCCC(C)C
Rotational constants A, B, C (GHz): 5.69688, 0.62454, 0.58756
Dipole moment mu (Debye): 0.0898
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2959
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.382
Electronic spatial extent r2 (Bohr^2): 2037.377
Zero-point vibrational energy (Hartree): 0.244806
Internal energy at 0 K (Hartree): -315.494718
Internal energy at 298.15 K (Hartree): -315.483612
Enthalpy at 298.15 K (Hartree): -315.482668
Free energy at 298.15 K (Hartree): -315.531516
Heat capacity at 298.15 K (cal/mol K): 39.781
Atomization energy at 0 K (kcal/mol): -2331.590010652
Atomization energy at 298.15 K (kcal/mol): -2347.7282871141
Atomization enthalpy at 298.15 K (kcal/mol): -2362.548794676
Atomization free energy at 298.15 K (kcal/mol): -2161.3254836461