Molecule SMILES: OC1=NNC(=N)C(=N)N1
Rotational constants A, B, C (GHz): 3.15266, 1.46895, 1.00205
Dipole moment mu (Debye): 4.7016
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1086.2886
Zero-point vibrational energy (Hartree): 0.102934
Internal energy at 0 K (Hartree): -466.189334
Internal energy at 298.15 K (Hartree): -466.181482
Enthalpy at 298.15 K (Hartree): -466.180538
Free energy at 298.15 K (Hartree): -466.222217
Heat capacity at 298.15 K (cal/mol K): 29.64
Atomization energy at 0 K (kcal/mol): -1357.784521421
Atomization energy at 298.15 K (kcal/mol): -1365.298941696
Atomization enthalpy at 298.15 K (kcal/mol): -1373.002869689
Atomization free energy at 298.15 K (kcal/mol): -1261.050871526