Molecule SMILES: c1ccnc(c1)C(=O)N
Rotational constants A, B, C (GHz): 3.88546, 1.28511, 0.9657
Dipole moment mu (Debye): 3.0438
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1143.6277
Zero-point vibrational energy (Hartree): 0.115693
Internal energy at 0 K (Hartree): -416.91019
Internal energy at 298.15 K (Hartree): -416.902765
Enthalpy at 298.15 K (Hartree): -416.901821
Free energy at 298.15 K (Hartree): -416.942316
Heat capacity at 298.15 K (cal/mol K): 28.152
Atomization energy at 0 K (kcal/mol): -1628.774283071
Atomization energy at 298.15 K (kcal/mol): -1637.44708496
Atomization enthalpy at 298.15 K (kcal/mol): -1645.744008958
Atomization free energy at 298.15 K (kcal/mol): -1525.804448734