Molecule SMILES: c1cnc2c(n1)cno2
Rotational constants A, B, C (GHz): 4.11471, 1.78096, 1.24297
Dipole moment mu (Debye): 2.7471
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 888.3171
Zero-point vibrational energy (Hartree): 0.081514
Internal energy at 0 K (Hartree): -431.6941
Internal energy at 298.15 K (Hartree): -431.688587
Enthalpy at 298.15 K (Hartree): -431.687643
Free energy at 298.15 K (Hartree): -431.723992
Heat capacity at 298.15 K (cal/mol K): 21.755
Atomization energy at 0 K (kcal/mol): -1344.914311831
Atomization energy at 298.15 K (kcal/mol): -1352.120625187
Atomization enthalpy at 298.15 K (kcal/mol): -1358.63856117
Atomization free energy at 298.15 K (kcal/mol): -1260.290958127