Molecule SMILES: NC1=CC(=N)NC(=O)O1
Rotational constants A, B, C (GHz): 2.10523, 1.87692, 0.99291
Dipole moment mu (Debye): 2.7862
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1099.5065
Zero-point vibrational energy (Hartree): 0.102957
Internal energy at 0 K (Hartree): -470.078358
Internal energy at 298.15 K (Hartree): -470.070712
Enthalpy at 298.15 K (Hartree): -470.069768
Free energy at 298.15 K (Hartree): -470.110503
Heat capacity at 298.15 K (cal/mol K): 29.275
Atomization energy at 0 K (kcal/mol): -1449.021192476
Atomization energy at 298.15 K (kcal/mol): -1456.665507114
Atomization enthalpy at 298.15 K (kcal/mol): -1464.369435107
Atomization free energy at 298.15 K (kcal/mol): -1352.184631105