Molecule SMILES: [NH3+]C1=CC(=O)NC(=O)[CH-]1
Rotational constants A, B, C (GHz): 1.9802, 1.76471, 0.93796
Dipole moment mu (Debye): 12.3148
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.1729
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1453
Electronic spatial extent r2 (Bohr^2): 1160.9805
Zero-point vibrational energy (Hartree): 0.114579
Internal energy at 0 K (Hartree): -453.968011
Internal energy at 298.15 K (Hartree): -453.959866
Enthalpy at 298.15 K (Hartree): -453.958922
Free energy at 298.15 K (Hartree): -454.001125
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1528.381628197
Atomization energy at 298.15 K (kcal/mol): -1536.601996097
Atomization enthalpy at 298.15 K (kcal/mol): -1544.8989200951
Atomization free energy at 298.15 K (kcal/mol): -1425.7757490801