Molecule SMILES: c1c(nc2n1CCO2)N
Rotational constants A, B, C (GHz): 4.86057, 1.27621, 1.02902
Dipole moment mu (Debye): 3.978
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.1729
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1114.391
Zero-point vibrational energy (Hartree): 0.127841
Internal energy at 0 K (Hartree): -434.095964
Internal energy at 298.15 K (Hartree): -434.088504
Enthalpy at 298.15 K (Hartree): -434.08756
Free energy at 298.15 K (Hartree): -434.127837
Heat capacity at 298.15 K (cal/mol K): 28.372
Atomization energy at 0 K (kcal/mol): -1596.402348779
Atomization energy at 298.15 K (kcal/mol): -1605.941113088
Atomization enthalpy at 298.15 K (kcal/mol): -1614.831033091
Atomization free energy at 298.15 K (kcal/mol): -1486.28016686