Molecule SMILES: C(=O)Nc1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.23584, 1.32847, 0.94651
Dipole moment mu (Debye): 4.6669
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1142.1641
Zero-point vibrational energy (Hartree): 0.103308
Internal energy at 0 K (Hartree): -466.205738
Internal energy at 298.15 K (Hartree): -466.197779
Enthalpy at 298.15 K (Hartree): -466.196834
Free energy at 298.15 K (Hartree): -466.238787
Heat capacity at 298.15 K (cal/mol K): 28.447
Atomization energy at 0 K (kcal/mol): -1368.078179057
Atomization energy at 298.15 K (kcal/mol): -1375.525455869
Atomization enthalpy at 298.15 K (kcal/mol): -1383.228756353
Atomization free energy at 298.15 K (kcal/mol): -1271.448695656