Molecule SMILES: c1cnc(cn1)C(=O)N
Rotational constants A, B, C (GHz): 3.96109, 1.29801, 0.97764
Dipole moment mu (Debye): 3.6815
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1114.7582
Zero-point vibrational energy (Hartree): 0.103718
Internal energy at 0 K (Hartree): -432.951692
Internal energy at 298.15 K (Hartree): -432.944348
Enthalpy at 298.15 K (Hartree): -432.943404
Free energy at 298.15 K (Hartree): -432.983823
Heat capacity at 298.15 K (cal/mol K): 27.281
Atomization energy at 0 K (kcal/mol): -1506.212990245
Atomization energy at 298.15 K (kcal/mol): -1514.04744011
Atomization enthalpy at 298.15 K (kcal/mol): -1521.751368103
Atomization free energy at 298.15 K (kcal/mol): -1409.62366742