Molecule SMILES: CNC1=CC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.72538, 1.34135, 0.90404
Dipole moment mu (Debye): 3.9452
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1215.852
Zero-point vibrational energy (Hartree): 0.113372
Internal energy at 0 K (Hartree): -454.033002
Internal energy at 298.15 K (Hartree): -454.02447
Enthalpy at 298.15 K (Hartree): -454.023525
Free energy at 298.15 K (Hartree): -454.066762
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1569.1640656161
Atomization energy at 298.15 K (kcal/mol): -1577.141587533
Atomization enthalpy at 298.15 K (kcal/mol): -1585.437884022
Atomization free energy at 298.15 K (kcal/mol): -1466.963557313