Molecule SMILES: c1(nc(no1)O)C(=O)N
Rotational constants A, B, C (GHz): 4.44908, 1.12567, 0.89837
Dipole moment mu (Debye): 5.6198
Isotropic polarizability alpha (Bohr^3): 58.04
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1166.1671
Zero-point vibrational energy (Hartree): 0.077963
Internal energy at 0 K (Hartree): -505.973124
Internal energy at 298.15 K (Hartree): -505.965384
Enthalpy at 298.15 K (Hartree): -505.96444
Free energy at 298.15 K (Hartree): -506.005895
Heat capacity at 298.15 K (cal/mol K): 27.743
Atomization energy at 0 K (kcal/mol): -1246.652677521
Atomization energy at 298.15 K (kcal/mol): -1252.460273316
Atomization enthalpy at 298.15 K (kcal/mol): -1258.978209299
Atomization free energy at 298.15 K (kcal/mol): -1163.323874884