Molecule SMILES: c1c(nc2n1nco2)N
Rotational constants A, B, C (GHz): 5.51914, 1.35719, 1.09068
Dipole moment mu (Debye): 1.4943
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1009.239
Zero-point vibrational energy (Hartree): 0.092408
Internal energy at 0 K (Hartree): -448.935938
Internal energy at 298.15 K (Hartree): -448.929297
Enthalpy at 298.15 K (Hartree): -448.928353
Free energy at 298.15 K (Hartree): -448.966826
Heat capacity at 298.15 K (cal/mol K): 25.629
Atomization energy at 0 K (kcal/mol): -1347.723042115
Atomization energy at 298.15 K (kcal/mol): -1355.109450554
Atomization enthalpy at 298.15 K (kcal/mol): -1362.220382542
Atomization free energy at 298.15 K (kcal/mol): -1256.73109957