Molecule SMILES: [NH3+]CC(=O)NCC([O-])=O
Rotational constants A, B, C (GHz): 4.92864, 0.68985, 0.61513
Dipole moment mu (Debye): 9.0776
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1724.5297
Zero-point vibrational energy (Hartree): 0.135817
Internal energy at 0 K (Hartree): -492.326185
Internal energy at 298.15 K (Hartree): -492.316752
Enthalpy at 298.15 K (Hartree): -492.315808
Free energy at 298.15 K (Hartree): -492.362185
Heat capacity at 298.15 K (cal/mol K): 33.049
Atomization energy at 0 K (kcal/mol): -1616.1205640861
Atomization energy at 298.15 K (kcal/mol): -1625.309178373
Atomization enthalpy at 298.15 K (kcal/mol): -1634.792094381
Atomization free energy at 298.15 K (kcal/mol): -1501.698690499