Molecule SMILES: OC1=NNC(=N)N1
Rotational constants A, B, C (GHz): 7.36164, 2.24151, 1.72172
Dipole moment mu (Debye): 2.0759
Isotropic polarizability alpha (Bohr^3): 49.13
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 657.7641
Zero-point vibrational energy (Hartree): 0.080647
Internal energy at 0 K (Hartree): -372.765028
Internal energy at 298.15 K (Hartree): -372.759054
Enthalpy at 298.15 K (Hartree): -372.75811
Free energy at 298.15 K (Hartree): -372.794502
Heat capacity at 298.15 K (cal/mol K): 22.518
Atomization energy at 0 K (kcal/mol): -1048.171580821
Atomization energy at 298.15 K (kcal/mol): -1054.198177257
Atomization enthalpy at 298.15 K (kcal/mol): -1060.124372253
Atomization free energy at 298.15 K (kcal/mol): -974.54657736