Molecule SMILES: CNC(=[NH2+])NCC([O-])=O
Rotational constants A, B, C (GHz): 4.69804, 0.71122, 0.62541
Dipole moment mu (Debye): 8.1749
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1724.4148
Zero-point vibrational energy (Hartree): 0.147022
Internal energy at 0 K (Hartree): -472.448523
Internal energy at 298.15 K (Hartree): -472.438403
Enthalpy at 298.15 K (Hartree): -472.437458
Free energy at 298.15 K (Hartree): -472.484791
Heat capacity at 298.15 K (cal/mol K): 35.411
Atomization energy at 0 K (kcal/mol): -1680.617821633
Atomization energy at 298.15 K (kcal/mol): -1690.263889981
Atomization enthalpy at 298.15 K (kcal/mol): -1700.339174485
Atomization free energy at 298.15 K (kcal/mol): -1559.626556325