Molecule SMILES: OC1=NC=NC(=N)N1
Rotational constants A, B, C (GHz): 4.15642, 2.03038, 1.36405
Dipole moment mu (Debye): 3.2243
Isotropic polarizability alpha (Bohr^3): 60.05
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 814.8301
Zero-point vibrational energy (Hartree): 0.087606
Internal energy at 0 K (Hartree): -410.900176
Internal energy at 298.15 K (Hartree): -410.894074
Enthalpy at 298.15 K (Hartree): -410.89313
Free energy at 298.15 K (Hartree): -410.930527
Heat capacity at 298.15 K (cal/mol K): 23.053
Atomization energy at 0 K (kcal/mol): -1229.130116205
Atomization energy at 298.15 K (kcal/mol): -1235.965571742
Atomization enthalpy at 298.15 K (kcal/mol): -1242.484135234
Atomization free energy at 298.15 K (kcal/mol): -1146.928319732