Molecule SMILES: Cc1c([nH]c(n1)C=O)N
Rotational constants A, B, C (GHz): 3.44189, 1.11953, 0.8507
Dipole moment mu (Debye): 7.0205
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1300.0715
Zero-point vibrational energy (Hartree): 0.124338
Internal energy at 0 K (Hartree): -434.119214
Internal energy at 298.15 K (Hartree): -434.110277
Enthalpy at 298.15 K (Hartree): -434.109333
Free energy at 298.15 K (Hartree): -434.153131
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1610.991933029
Atomization energy at 298.15 K (kcal/mol): -1619.603866545
Atomization enthalpy at 298.15 K (kcal/mol): -1628.493786548
Atomization free energy at 298.15 K (kcal/mol): -1502.152379506