Molecule SMILES: CN1N=NC(O)=NC1=N
Rotational constants A, B, C (GHz): 3.39343, 1.49542, 1.04474
Dipole moment mu (Debye): 1.771
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1064.0673
Zero-point vibrational energy (Hartree): 0.102507
Internal energy at 0 K (Hartree): -466.178804
Internal energy at 298.15 K (Hartree): -466.171298
Enthalpy at 298.15 K (Hartree): -466.170354
Free energy at 298.15 K (Hartree): -466.210922
Heat capacity at 298.15 K (cal/mol K): 27.926
Atomization energy at 0 K (kcal/mol): -1351.176851651
Atomization energy at 298.15 K (kcal/mol): -1358.90839004
Atomization enthalpy at 298.15 K (kcal/mol): -1366.612318033
Atomization free energy at 298.15 K (kcal/mol): -1253.963157371