Molecule SMILES: [NH3+]CCC1(CO1)C([O-])=O
Rotational constants A, B, C (GHz): 2.26863, 1.48728, 1.02781
Dipole moment mu (Debye): 6.4793
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1173.9656
Zero-point vibrational energy (Hartree): 0.147622
Internal energy at 0 K (Hartree): -476.231674
Internal energy at 298.15 K (Hartree): -476.222849
Enthalpy at 298.15 K (Hartree): -476.221905
Free energy at 298.15 K (Hartree): -476.265725
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -1705.4182323311
Atomization energy at 298.15 K (kcal/mol): -1715.8775523431
Atomization enthalpy at 298.15 K (kcal/mol): -1725.9534643561
Atomization free energy at 298.15 K (kcal/mol): -1583.395969736