Molecule SMILES: c1cnc2c(n1)nno2
Rotational constants A, B, C (GHz): 4.10433, 1.82492, 1.26324
Dipole moment mu (Debye): 3.3146
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): -0.1063
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 861.9935
Zero-point vibrational energy (Hartree): 0.068508
Internal energy at 0 K (Hartree): -447.733711
Internal energy at 298.15 K (Hartree): -447.728089
Enthalpy at 298.15 K (Hartree): -447.727145
Free energy at 298.15 K (Hartree): -447.763675
Heat capacity at 298.15 K (cal/mol K): 21.724
Atomization energy at 0 K (kcal/mol): -1221.166399486
Atomization energy at 298.15 K (kcal/mol): -1227.415134108
Atomization enthalpy at 298.15 K (kcal/mol): -1233.340074086
Atomization free energy at 298.15 K (kcal/mol): -1142.965600397