Molecule SMILES: NC(=O)NCC(O)C=O
Rotational constants A, B, C (GHz): 4.69766, 0.69601, 0.62231
Dipole moment mu (Debye): 2.1212
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1693.2087
Zero-point vibrational energy (Hartree): 0.134335
Internal energy at 0 K (Hartree): -492.326268
Internal energy at 298.15 K (Hartree): -492.316325
Enthalpy at 298.15 K (Hartree): -492.315381
Free energy at 298.15 K (Hartree): -492.363032
Heat capacity at 298.15 K (cal/mol K): 34.841
Atomization energy at 0 K (kcal/mol): -1616.1726473331
Atomization energy at 298.15 K (kcal/mol): -1625.04123203
Atomization enthalpy at 298.15 K (kcal/mol): -1634.524148038
Atomization free energy at 298.15 K (kcal/mol): -1502.230190622