Molecule SMILES: NC(=O)C(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.11324, 1.48303, 0.90414
Dipole moment mu (Debye): 3.5551
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1230.1891
Zero-point vibrational energy (Hartree): 0.136861
Internal energy at 0 K (Hartree): -492.355126
Internal energy at 298.15 K (Hartree): -492.346205
Enthalpy at 298.15 K (Hartree): -492.345261
Free energy at 298.15 K (Hartree): -492.389797
Heat capacity at 298.15 K (cal/mol K): 32.833
Atomization energy at 0 K (kcal/mol): -1634.281302055
Atomization energy at 298.15 K (kcal/mol): -1643.79120095
Atomization enthalpy at 298.15 K (kcal/mol): -1653.274116958
Atomization free energy at 298.15 K (kcal/mol): -1519.025469007