Molecule SMILES: Cc1c([nH]c(n1)CO)N
Rotational constants A, B, C (GHz): 3.23028, 1.10984, 0.84454
Dipole moment mu (Debye): 2.4149
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1354.7068
Zero-point vibrational energy (Hartree): 0.14787
Internal energy at 0 K (Hartree): -435.302991
Internal energy at 298.15 K (Hartree): -435.293171
Enthalpy at 298.15 K (Hartree): -435.292227
Free energy at 298.15 K (Hartree): -435.338287
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -1725.971034608
Atomization energy at 298.15 K (kcal/mol): -1735.805983165
Atomization enthalpy at 298.15 K (kcal/mol): -1745.881895178
Atomization free energy at 298.15 K (kcal/mol): -1604.625854224