Molecule SMILES: NC(=[NH2+])C1(CO1)C([O-])=O
Rotational constants A, B, C (GHz): 2.44733, 1.66108, 1.08692
Dipole moment mu (Debye): 6.7356
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1060.1046
Zero-point vibrational energy (Hartree): 0.112113
Internal energy at 0 K (Hartree): -491.107511
Internal energy at 298.15 K (Hartree): -491.099344
Enthalpy at 298.15 K (Hartree): -491.0984
Free energy at 298.15 K (Hartree): -491.140423
Heat capacity at 298.15 K (cal/mol K): 30.77
Atomization energy at 0 K (kcal/mol): -1479.243280934
Atomization energy at 298.15 K (kcal/mol): -1487.449216127
Atomization enthalpy at 298.15 K (kcal/mol): -1495.7461401251
Atomization free energy at 298.15 K (kcal/mol): -1376.254621327