Molecule SMILES: NC(=[NH2+])[C-](OC=O)C#N
Rotational constants A, B, C (GHz): 2.15005, 1.29144, 0.84427
Dipole moment mu (Debye): 6.4208
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1279.8389
Zero-point vibrational energy (Hartree): 0.09984
Internal energy at 0 K (Hartree): -470.03947
Internal energy at 298.15 K (Hartree): -470.030103
Enthalpy at 298.15 K (Hartree): -470.029159
Free energy at 298.15 K (Hartree): -470.074356
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1424.618622484
Atomization energy at 298.15 K (kcal/mol): -1431.182994133
Atomization enthalpy at 298.15 K (kcal/mol): -1438.886922126
Atomization free energy at 298.15 K (kcal/mol): -1329.502063282