Molecule SMILES: Cc1c(ccc(=O)o1)N
Rotational constants A, B, C (GHz): 2.94851, 1.43766, 0.97381
Dipole moment mu (Debye): 5.515
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.153
Electronic spatial extent r2 (Bohr^2): 1157.4941
Zero-point vibrational energy (Hartree): 0.124198
Internal energy at 0 K (Hartree): -437.948026
Internal energy at 298.15 K (Hartree): -437.939534
Enthalpy at 298.15 K (Hartree): -437.93859
Free energy at 298.15 K (Hartree): -437.981322
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1664.4450321761
Atomization energy at 298.15 K (kcal/mol): -1673.336834706
Atomization enthalpy at 298.15 K (kcal/mol): -1682.226754709
Atomization free energy at 298.15 K (kcal/mol): -1555.57598573