Molecule SMILES: C(=Nc1c(nno1)N)N
Rotational constants A, B, C (GHz): 3.55451, 1.10018, 0.84124
Dipole moment mu (Debye): 6.1733
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1537
Electronic spatial extent r2 (Bohr^2): 1277.3992
Zero-point vibrational energy (Hartree): 0.101136
Internal energy at 0 K (Hartree): -466.170053
Internal energy at 298.15 K (Hartree): -466.161524
Enthalpy at 298.15 K (Hartree): -466.16058
Free energy at 298.15 K (Hartree): -466.203411
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1345.685520392
Atomization energy at 298.15 K (kcal/mol): -1352.775117074
Atomization enthalpy at 298.15 K (kcal/mol): -1360.479045067
Atomization free energy at 298.15 K (kcal/mol): -1249.249937272