Molecule SMILES: CCCCC([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.8232, 0.6383, 0.56676
Dipole moment mu (Debye): 5.1167
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1974.8589
Zero-point vibrational energy (Hartree): 0.19351
Internal energy at 0 K (Hartree): -441.530943
Internal energy at 298.15 K (Hartree): -441.520301
Enthalpy at 298.15 K (Hartree): -441.519356
Free energy at 298.15 K (Hartree): -441.567816
Heat capacity at 298.15 K (cal/mol K): 37.975
Atomization energy at 0 K (kcal/mol): -2029.2028361871
Atomization energy at 298.15 K (kcal/mol): -2042.0768108311
Atomization enthalpy at 298.15 K (kcal/mol): -2054.524079355
Atomization free energy at 298.15 K (kcal/mol): -1882.465504118