Molecule SMILES: C(=O)Oc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 5.11214, 0.93957, 0.79478
Dipole moment mu (Debye): 2.3303
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1314.4541
Zero-point vibrational energy (Hartree): 0.090478
Internal energy at 0 K (Hartree): -486.108137
Internal energy at 298.15 K (Hartree): -486.100151
Enthalpy at 298.15 K (Hartree): -486.099206
Free energy at 298.15 K (Hartree): -486.141489
Heat capacity at 298.15 K (cal/mol K): 28.252
Atomization energy at 0 K (kcal/mol): -1319.103611643
Atomization energy at 298.15 K (kcal/mol): -1325.645392968
Atomization enthalpy at 298.15 K (kcal/mol): -1332.755697447
Atomization free energy at 298.15 K (kcal/mol): -1229.401827602