Molecule SMILES: CCC([NH3+])C(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.83884, 1.02905, 0.80403
Dipole moment mu (Debye): 5.2945
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1434.2999
Zero-point vibrational energy (Hartree): 0.170313
Internal energy at 0 K (Hartree): -477.465441
Internal energy at 298.15 K (Hartree): -477.455694
Enthalpy at 298.15 K (Hartree): -477.45475
Free energy at 298.15 K (Hartree): -477.5002
Heat capacity at 298.15 K (cal/mol K): 36.204
Atomization energy at 0 K (kcal/mol): -1851.7665088201
Atomization energy at 298.15 K (kcal/mol): -1863.4243710221
Atomization enthalpy at 298.15 K (kcal/mol): -1874.6862750451
Atomization free energy at 298.15 K (kcal/mol): -1716.8175608251