Molecule SMILES: Cc1c(cc(=O)on1)N
Rotational constants A, B, C (GHz): 3.10875, 1.41382, 0.97822
Dipole moment mu (Debye): 7.5216
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1138.2668
Zero-point vibrational energy (Hartree): 0.112287
Internal energy at 0 K (Hartree): -453.965865
Internal energy at 298.15 K (Hartree): -453.957763
Enthalpy at 298.15 K (Hartree): -453.956819
Free energy at 298.15 K (Hartree): -453.998251
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1527.0349938831
Atomization energy at 298.15 K (kcal/mol): -1535.28234467
Atomization enthalpy at 298.15 K (kcal/mol): -1543.579268668
Atomization free energy at 298.15 K (kcal/mol): -1423.972288214