Molecule SMILES: NC(=[NH2+])OC1=NC=N[N-]1
Rotational constants A, B, C (GHz): 5.14035, 1.09846, 0.90557
Dipole moment mu (Debye): 5.4807
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1194.9144
Zero-point vibrational energy (Hartree): 0.103671
Internal energy at 0 K (Hartree): -466.218415
Internal energy at 298.15 K (Hartree): -466.210821
Enthalpy at 298.15 K (Hartree): -466.209877
Free energy at 298.15 K (Hartree): -466.251103
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1376.03311065
Atomization energy at 298.15 K (kcal/mol): -1383.709428247
Atomization enthalpy at 298.15 K (kcal/mol): -1391.41335624
Atomization free energy at 298.15 K (kcal/mol): -1279.1770965