Molecule SMILES: NC(C[NH3+])(CO)C([O-])=O
Rotational constants A, B, C (GHz): 2.21866, 1.45852, 1.08969
Dipole moment mu (Debye): 5.0483
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1157.2067
Zero-point vibrational energy (Hartree): 0.16061
Internal energy at 0 K (Hartree): -493.50733
Internal energy at 298.15 K (Hartree): -493.498002
Enthalpy at 298.15 K (Hartree): -493.497058
Free energy at 298.15 K (Hartree): -493.541019
Heat capacity at 298.15 K (cal/mol K): 35.329
Atomization energy at 0 K (kcal/mol): -1729.4480619771
Atomization energy at 298.15 K (kcal/mol): -1740.479670197
Atomization enthalpy at 298.15 K (kcal/mol): -1751.1485782151
Atomization free energy at 298.15 K (kcal/mol): -1600.205053319