Molecule SMILES: c1c(nc2n1nno2)O
Rotational constants A, B, C (GHz): 5.62619, 1.35961, 1.095
Dipole moment mu (Debye): 1.8338
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 965.4469
Zero-point vibrational energy (Hartree): 0.067089
Internal energy at 0 K (Hartree): -484.819793
Internal energy at 298.15 K (Hartree): -484.813603
Enthalpy at 298.15 K (Hartree): -484.812659
Free energy at 298.15 K (Hartree): -484.850287
Heat capacity at 298.15 K (cal/mol K): 23.803
Atomization energy at 0 K (kcal/mol): -1138.507776461
Atomization energy at 298.15 K (kcal/mol): -1144.399458462
Atomization enthalpy at 298.15 K (kcal/mol): -1150.32439844
Atomization free energy at 298.15 K (kcal/mol): -1060.38353347