Molecule SMILES: CC(=O)c1cnc([nH]1)O
Rotational constants A, B, C (GHz): 4.26274, 1.07113, 0.86061
Dipole moment mu (Debye): 1.4924
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1266.5078
Zero-point vibrational energy (Hartree): 0.113215
Internal energy at 0 K (Hartree): -454.021213
Internal energy at 298.15 K (Hartree): -454.012883
Enthalpy at 298.15 K (Hartree): -454.011939
Free energy at 298.15 K (Hartree): -454.055102
Heat capacity at 298.15 K (cal/mol K): 29.968
Atomization energy at 0 K (kcal/mol): -1561.7663620151
Atomization energy at 298.15 K (kcal/mol): -1569.87064075
Atomization enthalpy at 298.15 K (kcal/mol): -1578.167564748
Atomization free energy at 298.15 K (kcal/mol): -1459.646802373