Molecule SMILES: NC(=[NH2+])C([N-]C=O)C#N
Rotational constants A, B, C (GHz): 2.34937, 1.13704, 0.81606
Dipole moment mu (Debye): 6.1857
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1338.5931
Zero-point vibrational energy (Hartree): 0.111977
Internal energy at 0 K (Hartree): -450.159575
Internal energy at 298.15 K (Hartree): -450.150145
Enthalpy at 298.15 K (Hartree): -450.149201
Free energy at 298.15 K (Hartree): -450.195114
Heat capacity at 298.15 K (cal/mol K): 32.849
Atomization energy at 0 K (kcal/mol): -1487.714652434
Atomization energy at 298.15 K (kcal/mol): -1495.12804376
Atomization enthalpy at 298.15 K (kcal/mol): -1503.424967758
Atomization free energy at 298.15 K (kcal/mol): -1386.270292476