Molecule SMILES: NC(=[NH2+])C1=CN[CH-]C1=O
Rotational constants A, B, C (GHz): 2.75559, 1.55062, 0.99433
Dipole moment mu (Debye): 4.8301
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.1849
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1122.7029
Zero-point vibrational energy (Hartree): 0.126724
Internal energy at 0 K (Hartree): -434.118195
Internal energy at 298.15 K (Hartree): -434.110243
Enthalpy at 298.15 K (Hartree): -434.109299
Free energy at 298.15 K (Hartree): -434.150483
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1610.352501358
Atomization energy at 298.15 K (kcal/mol): -1619.5825312391
Atomization enthalpy at 298.15 K (kcal/mol): -1628.472451242
Atomization free energy at 298.15 K (kcal/mol): -1500.490735674