Molecule SMILES: C(=O)Oc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 6.94914, 0.87039, 0.78411
Dipole moment mu (Debye): 7.1499
Isotropic polarizability alpha (Bohr^3): 62.5
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1341.6805
Zero-point vibrational energy (Hartree): 0.090438
Internal energy at 0 K (Hartree): -486.107375
Internal energy at 298.15 K (Hartree): -486.099408
Enthalpy at 298.15 K (Hartree): -486.098464
Free energy at 298.15 K (Hartree): -486.140409
Heat capacity at 298.15 K (cal/mol K): 28.232
Atomization energy at 0 K (kcal/mol): -1318.625449785
Atomization energy at 298.15 K (kcal/mol): -1325.179153781
Atomization enthalpy at 298.15 K (kcal/mol): -1332.290085769
Atomization free energy at 298.15 K (kcal/mol): -1228.724117882