Molecule SMILES: OC1=NC(=N)N=NN1
Rotational constants A, B, C (GHz): 4.12505, 2.072, 1.39273
Dipole moment mu (Debye): 4.2624
Isotropic polarizability alpha (Bohr^3): 57.56
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 791.5324
Zero-point vibrational energy (Hartree): 0.073923
Internal energy at 0 K (Hartree): -426.881535
Internal energy at 298.15 K (Hartree): -426.875284
Enthalpy at 298.15 K (Hartree): -426.874339
Free energy at 298.15 K (Hartree): -426.912251
Heat capacity at 298.15 K (cal/mol K): 23.135
Atomization energy at 0 K (kcal/mol): -1068.828549592
Atomization energy at 298.15 K (kcal/mol): -1074.681326035
Atomization enthalpy at 298.15 K (kcal/mol): -1080.606266013
Atomization free energy at 298.15 K (kcal/mol): -993.233167871