Molecule SMILES: [NH3+]C(CC([O-])=O)C1CN1
Rotational constants A, B, C (GHz): 3.37492, 0.87999, 0.74452
Dipole moment mu (Debye): 5.9918
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1496.7271
Zero-point vibrational energy (Hartree): 0.160224
Internal energy at 0 K (Hartree): -456.349089
Internal energy at 298.15 K (Hartree): -456.340006
Enthalpy at 298.15 K (Hartree): -456.339062
Free energy at 298.15 K (Hartree): -456.3837
Heat capacity at 298.15 K (cal/mol K): 33.431
Atomization energy at 0 K (kcal/mol): -1766.8262630711
Atomization energy at 298.15 K (kcal/mol): -1778.0122385051
Atomization enthalpy at 298.15 K (kcal/mol): -1788.6811465231
Atomization free energy at 298.15 K (kcal/mol): -1638.417841383