Molecule SMILES: Cc1c([nH]cnc1=O)C
Rotational constants A, B, C (GHz): 2.33556, 1.82158, 1.03645
Dipole moment mu (Debye): 7.4338
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1118.5871
Zero-point vibrational energy (Hartree): 0.136676
Internal energy at 0 K (Hartree): -418.081112
Internal energy at 298.15 K (Hartree): -418.072362
Enthalpy at 298.15 K (Hartree): -418.071418
Free energy at 298.15 K (Hartree): -418.115075
Heat capacity at 298.15 K (cal/mol K): 31.606
Atomization energy at 0 K (kcal/mol): -1735.6867564551
Atomization energy at 298.15 K (kcal/mol): -1745.3052144071
Atomization enthalpy at 298.15 K (kcal/mol): -1754.788130415
Atomization free energy at 298.15 K (kcal/mol): -1620.4986943791