Molecule SMILES: c1c(c(=O)nc(o1)O)N
Rotational constants A, B, C (GHz): 3.38133, 1.44176, 1.01181
Dipole moment mu (Debye): 3.1325
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1065.0622
Zero-point vibrational energy (Hartree): 0.090895
Internal energy at 0 K (Hartree): -489.943508
Internal energy at 298.15 K (Hartree): -489.936198
Enthalpy at 298.15 K (Hartree): -489.935254
Free energy at 298.15 K (Hartree): -489.975207
Heat capacity at 298.15 K (cal/mol K): 28.07
Atomization energy at 0 K (kcal/mol): -1376.6725423211
Atomization energy at 298.15 K (kcal/mol): -1383.639147239
Atomization enthalpy at 298.15 K (kcal/mol): -1390.750079227
Atomization free energy at 298.15 K (kcal/mol): -1286.2936760691