Molecule SMILES: c1cn2c(coc2n1)N
Rotational constants A, B, C (GHz): 3.39328, 1.78848, 1.17406
Dipole moment mu (Debye): 5.3546
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 961.0357
Zero-point vibrational energy (Hartree): 0.104235
Internal energy at 0 K (Hartree): -432.8939
Internal energy at 298.15 K (Hartree): -432.887135
Enthalpy at 298.15 K (Hartree): -432.886191
Free energy at 298.15 K (Hartree): -432.924864
Heat capacity at 298.15 K (cal/mol K): 26.565
Atomization energy at 0 K (kcal/mol): -1469.947990117
Atomization energy at 298.15 K (kcal/mol): -1478.145767693
Atomization enthalpy at 298.15 K (kcal/mol): -1485.849695686
Atomization free energy at 298.15 K (kcal/mol): -1372.626364289