Molecule SMILES: OC1=NC(=N)NC=N1
Rotational constants A, B, C (GHz): 4.14742, 2.03925, 1.36707
Dipole moment mu (Debye): 3.991
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 813.9839
Zero-point vibrational energy (Hartree): 0.087816
Internal energy at 0 K (Hartree): -410.899208
Internal energy at 298.15 K (Hartree): -410.89314
Enthalpy at 298.15 K (Hartree): -410.892196
Free energy at 298.15 K (Hartree): -410.929509
Heat capacity at 298.15 K (cal/mol K): 22.988
Atomization energy at 0 K (kcal/mol): -1228.522687493
Atomization energy at 298.15 K (kcal/mol): -1235.379478336
Atomization enthalpy at 298.15 K (kcal/mol): -1241.898041828
Atomization free energy at 298.15 K (kcal/mol): -1146.28951557