Molecule SMILES: [NH2+]=CNC1=CN[CH-]C1=O
Rotational constants A, B, C (GHz): 3.36919, 1.07874, 0.82104
Dipole moment mu (Debye): 3.57
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.1789
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1331.997
Zero-point vibrational energy (Hartree): 0.125518
Internal energy at 0 K (Hartree): -434.098842
Internal energy at 298.15 K (Hartree): -434.090215
Enthalpy at 298.15 K (Hartree): -434.089271
Free energy at 298.15 K (Hartree): -434.13225
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1598.208319681
Atomization energy at 298.15 K (kcal/mol): -1607.014780987
Atomization enthalpy at 298.15 K (kcal/mol): -1615.90470099
Atomization free energy at 298.15 K (kcal/mol): -1489.049364077