Molecule SMILES: CNc1c([nH]c(=O)[nH]1)O
Rotational constants A, B, C (GHz): 2.5081, 1.34077, 0.91628
Dipole moment mu (Debye): 4.2511
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.1762
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1232.1918
Zero-point vibrational energy (Hartree): 0.124399
Internal energy at 0 K (Hartree): -471.240476
Internal energy at 298.15 K (Hartree): -471.231185
Enthalpy at 298.15 K (Hartree): -471.230241
Free energy at 298.15 K (Hartree): -471.274727
Heat capacity at 298.15 K (cal/mol K): 33.35
Atomization energy at 0 K (kcal/mol): -1550.409076624
Atomization energy at 298.15 K (kcal/mol): -1558.798244445
Atomization enthalpy at 298.15 K (kcal/mol): -1567.688164448
Atomization free energy at 298.15 K (kcal/mol): -1441.523087435