Molecule SMILES: NC(=[NH2+])OC1=CN=N[N-]1
Rotational constants A, B, C (GHz): 5.17956, 1.06438, 0.88346
Dipole moment mu (Debye): 7.6123
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1215.2537
Zero-point vibrational energy (Hartree): 0.102761
Internal energy at 0 K (Hartree): -466.18615
Internal energy at 298.15 K (Hartree): -466.178469
Enthalpy at 298.15 K (Hartree): -466.177525
Free energy at 298.15 K (Hartree): -466.218983
Heat capacity at 298.15 K (cal/mol K): 28.457
Atomization energy at 0 K (kcal/mol): -1355.786532765
Atomization energy at 298.15 K (kcal/mol): -1363.408257079
Atomization enthalpy at 298.15 K (kcal/mol): -1371.112185072
Atomization free energy at 298.15 K (kcal/mol): -1259.02150742