Molecule SMILES: CNC(=O)n1ccnc1
Rotational constants A, B, C (GHz): 4.55621, 1.079, 0.88479
Dipole moment mu (Debye): 3.3849
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1267.4191
Zero-point vibrational energy (Hartree): 0.126055
Internal energy at 0 K (Hartree): -434.135264
Internal energy at 298.15 K (Hartree): -434.12681
Enthalpy at 298.15 K (Hartree): -434.125866
Free energy at 298.15 K (Hartree): -434.169527
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -1621.063452479
Atomization energy at 298.15 K (kcal/mol): -1629.978472842
Atomization enthalpy at 298.15 K (kcal/mol): -1638.868392845
Atomization free energy at 298.15 K (kcal/mol): -1512.44101707