Molecule SMILES: NC1=[NH+]C=C([O-])C(=O)O1
Rotational constants A, B, C (GHz): 3.18643, 1.42925, 0.9878
Dipole moment mu (Debye): 10.3493
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.1755
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1461
Electronic spatial extent r2 (Bohr^2): 1089.3368
Zero-point vibrational energy (Hartree): 0.088424
Internal energy at 0 K (Hartree): -489.90663
Internal energy at 298.15 K (Hartree): -489.898524
Enthalpy at 298.15 K (Hartree): -489.89758
Free energy at 298.15 K (Hartree): -489.939316
Heat capacity at 298.15 K (cal/mol K): 30.079
Atomization energy at 0 K (kcal/mol): -1353.5312654191
Atomization energy at 298.15 K (kcal/mol): -1359.998373173
Atomization enthalpy at 298.15 K (kcal/mol): -1367.1093051611
Atomization free energy at 298.15 K (kcal/mol): -1263.77175055