Molecule SMILES: OC1=NC(=N)N=CC=N1
Rotational constants A, B, C (GHz): 2.72984, 1.762, 1.21899
Dipole moment mu (Debye): 5.6039
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.1098
HOMO-LUMO gap (Hartree): 0.1457
Electronic spatial extent r2 (Bohr^2): 964.6437
Zero-point vibrational energy (Hartree): 0.090979
Internal energy at 0 K (Hartree): -448.933559
Internal energy at 298.15 K (Hartree): -448.926565
Enthalpy at 298.15 K (Hartree): -448.925621
Free energy at 298.15 K (Hartree): -448.965096
Heat capacity at 298.15 K (cal/mol K): 26.437
Atomization energy at 0 K (kcal/mol): -1346.230198204
Atomization energy at 298.15 K (kcal/mol): -1353.395095966
Atomization enthalpy at 298.15 K (kcal/mol): -1360.506027954
Atomization free energy at 298.15 K (kcal/mol): -1255.645509