Molecule SMILES: C(CNC(=O)N)C=O
Rotational constants A, B, C (GHz): 6.82017, 0.82467, 0.77706
Dipole moment mu (Debye): 4.5672
Isotropic polarizability alpha (Bohr^3): 62.92
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1397.0702
Zero-point vibrational energy (Hartree): 0.12936
Internal energy at 0 K (Hartree): -417.106056
Internal energy at 298.15 K (Hartree): -417.096856
Enthalpy at 298.15 K (Hartree): -417.095912
Free energy at 298.15 K (Hartree): -417.141257
Heat capacity at 298.15 K (cal/mol K): 31.368
Atomization energy at 0 K (kcal/mol): -1518.511539136
Atomization energy at 298.15 K (kcal/mol): -1526.957810276
Atomization enthalpy at 298.15 K (kcal/mol): -1535.848357788
Atomization free energy at 298.15 K (kcal/mol): -1412.971427935