Molecule SMILES: Cc1c[nH]c(=O)cc1N
Rotational constants A, B, C (GHz): 3.09691, 1.35333, 0.94795
Dipole moment mu (Debye): 5.2816
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1195.6563
Zero-point vibrational energy (Hartree): 0.138197
Internal energy at 0 K (Hartree): -418.091852
Internal energy at 298.15 K (Hartree): -418.083674
Enthalpy at 298.15 K (Hartree): -418.08273
Free energy at 298.15 K (Hartree): -418.124127
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1742.4262031151
Atomization energy at 298.15 K (kcal/mol): -1752.403596215
Atomization enthalpy at 298.15 K (kcal/mol): -1761.886512223
Atomization free energy at 298.15 K (kcal/mol): -1626.178905847