Molecule SMILES: c1c(n(c(=O)o1)C=O)N
Rotational constants A, B, C (GHz): 2.32606, 1.87995, 1.04343
Dipole moment mu (Debye): 7.2772
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1037.8717
Zero-point vibrational energy (Hartree): 0.089404
Internal energy at 0 K (Hartree): -489.938109
Internal energy at 298.15 K (Hartree): -489.930294
Enthalpy at 298.15 K (Hartree): -489.92935
Free energy at 298.15 K (Hartree): -489.970628
Heat capacity at 298.15 K (cal/mol K): 28.313
Atomization energy at 0 K (kcal/mol): -1373.2846212301
Atomization energy at 298.15 K (kcal/mol): -1379.934334103
Atomization enthalpy at 298.15 K (kcal/mol): -1387.045266091
Atomization free energy at 298.15 K (kcal/mol): -1283.420312358