Molecule SMILES: NC(=O)C([NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 3.19415, 0.93347, 0.78205
Dipole moment mu (Debye): 5.3923
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1404.7973
Zero-point vibrational energy (Hartree): 0.13612
Internal energy at 0 K (Hartree): -492.353844
Internal energy at 298.15 K (Hartree): -492.344369
Enthalpy at 298.15 K (Hartree): -492.343425
Free energy at 298.15 K (Hartree): -492.388943
Heat capacity at 298.15 K (cal/mol K): 33.97
Atomization energy at 0 K (kcal/mol): -1633.476835517
Atomization energy at 298.15 K (kcal/mol): -1642.639094426
Atomization enthalpy at 298.15 K (kcal/mol): -1652.122010434
Atomization free energy at 298.15 K (kcal/mol): -1518.489576321