Molecule SMILES: c1cc(cnc(=O)c1)N
Rotational constants A, B, C (GHz): 3.20031, 1.38409, 1.03837
Dipole moment mu (Debye): 6.6432
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1506
Electronic spatial extent r2 (Bohr^2): 1107.7899
Zero-point vibrational energy (Hartree): 0.114146
Internal energy at 0 K (Hartree): -416.845755
Internal energy at 298.15 K (Hartree): -416.838146
Enthalpy at 298.15 K (Hartree): -416.837202
Free energy at 298.15 K (Hartree): -416.877761
Heat capacity at 298.15 K (cal/mol K): 29.403
Atomization energy at 0 K (kcal/mol): -1588.340740656
Atomization energy at 298.15 K (kcal/mol): -1596.8980808891
Atomization enthalpy at 298.15 K (kcal/mol): -1605.195004887
Atomization free energy at 298.15 K (kcal/mol): -1485.2956052391