Molecule SMILES: NC(=[NH2+])[C-](O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.12593, 1.20039, 0.87022
Dipole moment mu (Debye): 7.7722
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1223.2273
Zero-point vibrational energy (Hartree): 0.099429
Internal energy at 0 K (Hartree): -470.041313
Internal energy at 298.15 K (Hartree): -470.031883
Enthalpy at 298.15 K (Hartree): -470.030939
Free energy at 298.15 K (Hartree): -470.075378
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1425.775121571
Atomization energy at 298.15 K (kcal/mol): -1432.299960153
Atomization enthalpy at 298.15 K (kcal/mol): -1440.003888146
Atomization free energy at 298.15 K (kcal/mol): -1330.14337748