Molecule SMILES: c1cc(nc(=O)nc1)O
Rotational constants A, B, C (GHz): 2.59459, 1.76956, 1.18691
Dipole moment mu (Debye): 4.8915
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 979.2035
Zero-point vibrational energy (Hartree): 0.090977
Internal energy at 0 K (Hartree): -452.792554
Internal energy at 298.15 K (Hartree): -452.78564
Enthalpy at 298.15 K (Hartree): -452.784696
Free energy at 298.15 K (Hartree): -452.824013
Heat capacity at 298.15 K (cal/mol K): 26.172
Atomization energy at 0 K (kcal/mol): -1418.623401498
Atomization energy at 298.15 K (kcal/mol): -1425.839127489
Atomization enthalpy at 298.15 K (kcal/mol): -1432.950059477
Atomization free energy at 298.15 K (kcal/mol): -1328.349956758