Molecule SMILES: NCC([NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 4.75029, 1.02798, 0.89581
Dipole moment mu (Debye): 6.8874
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1264.2763
Zero-point vibrational energy (Hartree): 0.155072
Internal energy at 0 K (Hartree): -418.289301
Internal energy at 298.15 K (Hartree): -418.280563
Enthalpy at 298.15 K (Hartree): -418.279619
Free energy at 298.15 K (Hartree): -418.322791
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -1633.1568059271
Atomization energy at 298.15 K (kcal/mol): -1643.670091713
Atomization enthalpy at 298.15 K (kcal/mol): -1653.746631235
Atomization free energy at 298.15 K (kcal/mol): -1513.172065055