Molecule SMILES: C(CO)C(=O)CNC=O
Rotational constants A, B, C (GHz): 5.76759, 0.57016, 0.52387
Dipole moment mu (Debye): 3.5489
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1999.1245
Zero-point vibrational energy (Hartree): 0.144909
Internal energy at 0 K (Hartree): -476.259849
Internal energy at 298.15 K (Hartree): -476.249371
Enthalpy at 298.15 K (Hartree): -476.248427
Free energy at 298.15 K (Hartree): -476.298076
Heat capacity at 298.15 K (cal/mol K): 34.932
Atomization energy at 0 K (kcal/mol): -1723.0982984061
Atomization energy at 298.15 K (kcal/mol): -1732.520346041
Atomization enthalpy at 298.15 K (kcal/mol): -1742.596258054
Atomization free energy at 298.15 K (kcal/mol): -1603.696513395