Molecule SMILES: Cc1cc(c(=O)on1)N
Rotational constants A, B, C (GHz): 3.21596, 1.39907, 0.981
Dipole moment mu (Debye): 5.7194
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1144.5248
Zero-point vibrational energy (Hartree): 0.112072
Internal energy at 0 K (Hartree): -453.972024
Internal energy at 298.15 K (Hartree): -453.963672
Enthalpy at 298.15 K (Hartree): -453.962728
Free energy at 298.15 K (Hartree): -454.004824
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1530.899821814
Atomization energy at 298.15 K (kcal/mol): -1538.990295351
Atomization enthalpy at 298.15 K (kcal/mol): -1547.287219349
Atomization free energy at 298.15 K (kcal/mol): -1428.096904871