Molecule SMILES: c1(nc(=O)nc(o1)O)N
Rotational constants A, B, C (GHz): 2.09114, 2.02381, 1.02867
Dipole moment mu (Debye): 6.2198
Isotropic polarizability alpha (Bohr^3): 59.41
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1036.8313
Zero-point vibrational energy (Hartree): 0.07879
Internal energy at 0 K (Hartree): -506.019349
Internal energy at 298.15 K (Hartree): -506.011912
Enthalpy at 298.15 K (Hartree): -506.010968
Free energy at 298.15 K (Hartree): -506.051536
Heat capacity at 298.15 K (cal/mol K): 27.336
Atomization energy at 0 K (kcal/mol): -1275.659281046
Atomization energy at 298.15 K (kcal/mol): -1281.657012068
Atomization enthalpy at 298.15 K (kcal/mol): -1288.174948051
Atomization free energy at 298.15 K (kcal/mol): -1191.964013153