Molecule SMILES: CNC(=[NH2+])CC([O-])=O
Rotational constants A, B, C (GHz): 2.65766, 1.14573, 1.06618
Dipole moment mu (Debye): 0.5258
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1193.5163
Zero-point vibrational energy (Hartree): 0.127517
Internal energy at 0 K (Hartree): -417.110282
Internal energy at 298.15 K (Hartree): -417.099873
Enthalpy at 298.15 K (Hartree): -417.098928
Free energy at 298.15 K (Hartree): -417.148508
Heat capacity at 298.15 K (cal/mol K): 33.722
Atomization energy at 0 K (kcal/mol): -1521.16339217
Atomization energy at 298.15 K (kcal/mol): -1528.8510049291
Atomization enthalpy at 298.15 K (kcal/mol): -1537.740924932
Atomization free energy at 298.15 K (kcal/mol): -1417.521495694