Molecule SMILES: C(=O)Nc1c(onn1)N
Rotational constants A, B, C (GHz): 3.31608, 1.42267, 1.01272
Dipole moment mu (Debye): 2.6477
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1063.6638
Zero-point vibrational energy (Hartree): 0.089905
Internal energy at 0 K (Hartree): -486.07029
Internal energy at 298.15 K (Hartree): -486.062711
Enthalpy at 298.15 K (Hartree): -486.061767
Free energy at 298.15 K (Hartree): -486.102671
Heat capacity at 298.15 K (cal/mol K): 28.035
Atomization energy at 0 K (kcal/mol): -1295.35427852
Atomization energy at 298.15 K (kcal/mol): -1302.151456008
Atomization enthalpy at 298.15 K (kcal/mol): -1309.262387996
Atomization free energy at 298.15 K (kcal/mol): -1205.04318324