Molecule SMILES: [NH3+]CCCCCC([O-])=O
Rotational constants A, B, C (GHz): 5.79965, 0.45151, 0.43048
Dipole moment mu (Debye): 29.5564
Isotropic polarizability alpha (Bohr^3): 196.62
HOMO energy (Hartree): -0.1045
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.0246
Electronic spatial extent r2 (Bohr^2): 2471.8834
Zero-point vibrational energy (Hartree): 0.192844
Internal energy at 0 K (Hartree): -441.395258
Internal energy at 298.15 K (Hartree): -441.384278
Enthalpy at 298.15 K (Hartree): -441.383334
Free energy at 298.15 K (Hartree): -441.434027
Heat capacity at 298.15 K (cal/mol K): 37.707
Atomization energy at 0 K (kcal/mol): -1944.0592775221
Atomization energy at 298.15 K (kcal/mol): -1956.7211541241
Atomization enthalpy at 298.15 K (kcal/mol): -1969.1690501571
Atomization free energy at 298.15 K (kcal/mol): -1798.5117025171