Molecule SMILES: [O-]C(=O)C(NC=[NH2+])C#N
Rotational constants A, B, C (GHz): 2.2414, 0.87027, 0.6277
Dipole moment mu (Debye): 7.4367
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.1588
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1387
Electronic spatial extent r2 (Bohr^2): 1636.1753
Zero-point vibrational energy (Hartree): 0.097396
Internal energy at 0 K (Hartree): -470.030837
Internal energy at 298.15 K (Hartree): -470.019857
Enthalpy at 298.15 K (Hartree): -470.018913
Free energy at 298.15 K (Hartree): -470.06972
Heat capacity at 298.15 K (cal/mol K): 34.762
Atomization energy at 0 K (kcal/mol): -1419.2013372871
Atomization energy at 298.15 K (kcal/mol): -1424.753536919
Atomization enthalpy at 298.15 K (kcal/mol): -1432.457464912
Atomization free energy at 298.15 K (kcal/mol): -1326.592931558