Molecule SMILES: OC1=CNC=NC1=N
Rotational constants A, B, C (GHz): 3.57443, 2.35831, 1.42086
Dipole moment mu (Debye): 4.784
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 798.7985
Zero-point vibrational energy (Hartree): 0.099037
Internal energy at 0 K (Hartree): -394.82476
Internal energy at 298.15 K (Hartree): -394.81853
Enthalpy at 298.15 K (Hartree): -394.817586
Free energy at 298.15 K (Hartree): -394.854934
Heat capacity at 298.15 K (cal/mol K): 24.341
Atomization energy at 0 K (kcal/mol): -1330.4100688051
Atomization energy at 298.15 K (kcal/mol): -1338.054383443
Atomization enthalpy at 298.15 K (kcal/mol): -1345.16594294
Atomization free energy at 298.15 K (kcal/mol): -1241.719829272