Molecule SMILES: Cc1c([nH]cn1)C(=O)N
Rotational constants A, B, C (GHz): 2.69455, 1.52113, 0.99282
Dipole moment mu (Debye): 4.8101
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1138.9707
Zero-point vibrational energy (Hartree): 0.126111
Internal energy at 0 K (Hartree): -434.149171
Internal energy at 298.15 K (Hartree): -434.140748
Enthalpy at 298.15 K (Hartree): -434.139804
Free energy at 298.15 K (Hartree): -434.182515
Heat capacity at 298.15 K (cal/mol K): 30.967
Atomization energy at 0 K (kcal/mol): -1629.7902201421
Atomization energy at 298.15 K (kcal/mol): -1638.724693284
Atomization enthalpy at 298.15 K (kcal/mol): -1647.614613287
Atomization free energy at 298.15 K (kcal/mol): -1520.591103962