Molecule SMILES: NC(=O)CC([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.21806, 0.94491, 0.77325
Dipole moment mu (Debye): 4.1093
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1409.0436
Zero-point vibrational energy (Hartree): 0.136335
Internal energy at 0 K (Hartree): -492.353202
Internal energy at 298.15 K (Hartree): -492.343728
Enthalpy at 298.15 K (Hartree): -492.342783
Free energy at 298.15 K (Hartree): -492.38865
Heat capacity at 298.15 K (cal/mol K): 33.881
Atomization energy at 0 K (kcal/mol): -1633.0739747391
Atomization energy at 298.15 K (kcal/mol): -1642.236861157
Atomization enthalpy at 298.15 K (kcal/mol): -1651.719149656
Atomization free energy at 298.15 K (kcal/mol): -1518.305716184