Molecule SMILES: c1(nc2n(n1)nno2)O
Rotational constants A, B, C (GHz): 5.71044, 1.40999, 1.13078
Dipole moment mu (Debye): 1.9273
Isotropic polarizability alpha (Bohr^3): 55.96
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0797
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 927.3871
Zero-point vibrational energy (Hartree): 0.055615
Internal energy at 0 K (Hartree): -500.861989
Internal energy at 298.15 K (Hartree): -500.856049
Enthalpy at 298.15 K (Hartree): -500.855105
Free energy at 298.15 K (Hartree): -500.892342
Heat capacity at 298.15 K (cal/mol K): 22.379
Atomization energy at 0 K (kcal/mol): -1016.381974881
Atomization energy at 298.15 K (kcal/mol): -1021.541353879
Atomization enthalpy at 298.15 K (kcal/mol): -1026.873297852
Atomization free energy at 298.15 K (kcal/mol): -944.546627088