Molecule SMILES: Cc1c([nH]c(=O)[nH]1)N
Rotational constants A, B, C (GHz): 3.52735, 1.81309, 1.21187
Dipole moment mu (Debye): 4.9204
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.1762
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 950.1321
Zero-point vibrational energy (Hartree): 0.119893
Internal energy at 0 K (Hartree): -396.041859
Internal energy at 298.15 K (Hartree): -396.033672
Enthalpy at 298.15 K (Hartree): -396.032728
Free energy at 298.15 K (Hartree): -396.074053
Heat capacity at 298.15 K (cal/mol K): 29.861
Atomization energy at 0 K (kcal/mol): -1466.299025282
Atomization energy at 298.15 K (kcal/mol): -1474.4924102951
Atomization enthalpy at 298.15 K (kcal/mol): -1482.789961802
Atomization free energy at 298.15 K (kcal/mol): -1365.505392157