Molecule SMILES: c1nnc2n1nno2
Rotational constants A, B, C (GHz): 5.89742, 2.40981, 1.71076
Dipole moment mu (Debye): 2.9343
Isotropic polarizability alpha (Bohr^3): 49.7
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.0939
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 642.0642
Zero-point vibrational energy (Hartree): 0.050423
Internal energy at 0 K (Hartree): -425.615378
Internal energy at 298.15 K (Hartree): -425.610462
Enthalpy at 298.15 K (Hartree): -425.609518
Free energy at 298.15 K (Hartree): -425.644413
Heat capacity at 298.15 K (cal/mol K): 18.246
Atomization energy at 0 K (kcal/mol): -902.155256593
Atomization energy at 298.15 K (kcal/mol): -907.068652063
Atomization enthalpy at 298.15 K (kcal/mol): -911.80822754
Atomization free energy at 298.15 K (kcal/mol): -838.875994015