Molecule SMILES: Cc1cc(no1)C(=O)N
Rotational constants A, B, C (GHz): 4.58271, 1.03712, 0.8502
Dipole moment mu (Debye): 1.8545
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1295.5932
Zero-point vibrational energy (Hartree): 0.1124
Internal energy at 0 K (Hartree): -453.988055
Internal energy at 298.15 K (Hartree): -453.979437
Enthalpy at 298.15 K (Hartree): -453.978492
Free energy at 298.15 K (Hartree): -454.021942
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1540.959418593
Atomization energy at 298.15 K (kcal/mol): -1548.882974736
Atomization enthalpy at 298.15 K (kcal/mol): -1557.1792712251
Atomization free energy at 298.15 K (kcal/mol): -1438.8386039331