Molecule SMILES: [NH2+]=C1C=N[N-]C=C1C=O
Rotational constants A, B, C (GHz): 3.27508, 1.49076, 1.02445
Dipole moment mu (Debye): 3.3081
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1062.415
Zero-point vibrational energy (Hartree): 0.102617
Internal energy at 0 K (Hartree): -432.905951
Internal energy at 298.15 K (Hartree): -432.898618
Enthalpy at 298.15 K (Hartree): -432.897674
Free energy at 298.15 K (Hartree): -432.937646
Heat capacity at 298.15 K (cal/mol K): 27.713
Atomization energy at 0 K (kcal/mol): -1477.510101076
Atomization energy at 298.15 K (kcal/mol): -1485.35145354
Atomization enthalpy at 298.15 K (kcal/mol): -1493.055381533
Atomization free energy at 298.15 K (kcal/mol): -1380.647184327