Molecule SMILES: c1nc2n(n1)nno2
Rotational constants A, B, C (GHz): 5.80216, 2.49184, 1.74319
Dipole moment mu (Debye): 0.7033
Isotropic polarizability alpha (Bohr^3): 49.89
HOMO energy (Hartree): -0.2983
LUMO energy (Hartree): -0.0882
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 634.0971
Zero-point vibrational energy (Hartree): 0.051091
Internal energy at 0 K (Hartree): -425.630153
Internal energy at 298.15 K (Hartree): -425.625308
Enthalpy at 298.15 K (Hartree): -425.624364
Free energy at 298.15 K (Hartree): -425.659123
Heat capacity at 298.15 K (cal/mol K): 17.876
Atomization energy at 0 K (kcal/mol): -911.426702068
Atomization energy at 298.15 K (kcal/mol): -916.384650677
Atomization enthalpy at 298.15 K (kcal/mol): -921.124226154
Atomization free energy at 298.15 K (kcal/mol): -848.106651405