Molecule SMILES: c1c(nc2n1nno2)N
Rotational constants A, B, C (GHz): 5.57554, 1.35778, 1.09291
Dipole moment mu (Debye): 3.8816
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 990.1603
Zero-point vibrational energy (Hartree): 0.079256
Internal energy at 0 K (Hartree): -464.941273
Internal energy at 298.15 K (Hartree): -464.93471
Enthalpy at 298.15 K (Hartree): -464.933765
Free energy at 298.15 K (Hartree): -464.972004
Heat capacity at 298.15 K (cal/mol K): 25.386
Atomization energy at 0 K (kcal/mol): -1202.466631286
Atomization energy at 298.15 K (kcal/mol): -1209.012805174
Atomization enthalpy at 298.15 K (kcal/mol): -1215.530113648
Atomization free energy at 298.15 K (kcal/mol): -1117.753543795