Molecule SMILES: CNC(C=O)C(=O)NC
Rotational constants A, B, C (GHz): 2.04895, 1.176, 0.91111
Dipole moment mu (Debye): 2.958
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1372.5232
Zero-point vibrational energy (Hartree): 0.157657
Internal energy at 0 K (Hartree): -456.377004
Internal energy at 298.15 K (Hartree): -456.366584
Enthalpy at 298.15 K (Hartree): -456.36564
Free energy at 298.15 K (Hartree): -456.413423
Heat capacity at 298.15 K (cal/mol K): 35.633
Atomization energy at 0 K (kcal/mol): -1784.343176806
Atomization energy at 298.15 K (kcal/mol): -1794.690172707
Atomization enthalpy at 298.15 K (kcal/mol): -1805.359080725
Atomization free energy at 298.15 K (kcal/mol): -1657.06929139