Molecule SMILES: Cc1cc(c(=O)[nH]n1)N
Rotational constants A, B, C (GHz): 3.21895, 1.37884, 0.97143
Dipole moment mu (Debye): 3.1969
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1165.965
Zero-point vibrational energy (Hartree): 0.126147
Internal energy at 0 K (Hartree): -434.128124
Internal energy at 298.15 K (Hartree): -434.119921
Enthalpy at 298.15 K (Hartree): -434.118977
Free energy at 298.15 K (Hartree): -434.160611
Heat capacity at 298.15 K (cal/mol K): 31.25
Atomization energy at 0 K (kcal/mol): -1616.583038219
Atomization energy at 298.15 K (kcal/mol): -1625.655563341
Atomization enthalpy at 298.15 K (kcal/mol): -1634.545483344
Atomization free energy at 298.15 K (kcal/mol): -1506.846146826