Molecule SMILES: NC(=NCC[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.18932, 0.85891, 0.71203
Dipole moment mu (Debye): 4.2417
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1558.82
Zero-point vibrational energy (Hartree): 0.147358
Internal energy at 0 K (Hartree): -472.444734
Internal energy at 298.15 K (Hartree): -472.434643
Enthalpy at 298.15 K (Hartree): -472.433699
Free energy at 298.15 K (Hartree): -472.480882
Heat capacity at 298.15 K (cal/mol K): 35.527
Atomization energy at 0 K (kcal/mol): -1678.240190032
Atomization energy at 298.15 K (kcal/mol): -1687.9044561411
Atomization enthalpy at 298.15 K (kcal/mol): -1697.980368154
Atomization free energy at 298.15 K (kcal/mol): -1557.173623644