Molecule SMILES: C1=CNC(=O)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.51855, 1.83999, 1.06322
Dipole moment mu (Debye): 6.3535
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.1277
HOMO-LUMO gap (Hartree): 0.1234
Electronic spatial extent r2 (Bohr^2): 1006.259
Zero-point vibrational energy (Hartree): 0.07829
Internal energy at 0 K (Hartree): -472.681467
Internal energy at 298.15 K (Hartree): -472.674259
Enthalpy at 298.15 K (Hartree): -472.673314
Free energy at 298.15 K (Hartree): -472.713727
Heat capacity at 298.15 K (cal/mol K): 26.354
Atomization energy at 0 K (kcal/mol): -1361.18624771
Atomization energy at 298.15 K (kcal/mol): -1367.328933311
Atomization enthalpy at 298.15 K (kcal/mol): -1373.846241785
Atomization free energy at 298.15 K (kcal/mol): -1278.153001812