Molecule SMILES: c1c(=O)[nH]c(c(n1)N)N
Rotational constants A, B, C (GHz): 3.14148, 1.43052, 0.9885
Dipole moment mu (Debye): 4.9298
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 1117.8565
Zero-point vibrational energy (Hartree): 0.1152
Internal energy at 0 K (Hartree): -450.184834
Internal energy at 298.15 K (Hartree): -450.176911
Enthalpy at 298.15 K (Hartree): -450.175967
Free energy at 298.15 K (Hartree): -450.217025
Heat capacity at 298.15 K (cal/mol K): 30.481
Atomization energy at 0 K (kcal/mol): -1503.564902265
Atomization energy at 298.15 K (kcal/mol): -1511.923949654
Atomization enthalpy at 298.15 K (kcal/mol): -1520.220873652
Atomization free energy at 298.15 K (kcal/mol): -1400.019642175