Molecule SMILES: Cc1c(c(=O)cc[nH]1)N
Rotational constants A, B, C (GHz): 2.32876, 1.83039, 1.03303
Dipole moment mu (Debye): 5.9987
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.1871
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1114.0227
Zero-point vibrational energy (Hartree): 0.138094
Internal energy at 0 K (Hartree): -418.077719
Internal energy at 298.15 K (Hartree): -418.069399
Enthalpy at 298.15 K (Hartree): -418.068455
Free energy at 298.15 K (Hartree): -418.110268
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1733.557618418
Atomization energy at 298.15 K (kcal/mol): -1743.44590524
Atomization enthalpy at 298.15 K (kcal/mol): -1752.928821248
Atomization free energy at 298.15 K (kcal/mol): -1617.482258616