Molecule SMILES: NC(=[NH2+])[C-](C#N)C(N)=O
Rotational constants A, B, C (GHz): 1.96591, 1.74694, 0.92682
Dipole moment mu (Debye): 3.5605
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1174.4112
Zero-point vibrational energy (Hartree): 0.11274
Internal energy at 0 K (Hartree): -450.209037
Internal energy at 298.15 K (Hartree): -450.199357
Enthalpy at 298.15 K (Hartree): -450.198413
Free energy at 298.15 K (Hartree): -450.243945
Heat capacity at 298.15 K (cal/mol K): 34.659
Atomization energy at 0 K (kcal/mol): -1518.752502592
Atomization energy at 298.15 K (kcal/mol): -1526.0090166681
Atomization enthalpy at 298.15 K (kcal/mol): -1534.305940666
Atomization free energy at 298.15 K (kcal/mol): -1416.912184455