Molecule SMILES: NC(=O)CC(O)C(N)=O
Rotational constants A, B, C (GHz): 2.89296, 1.08314, 0.83184
Dipole moment mu (Debye): 4.823
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1328.0196
Zero-point vibrational energy (Hartree): 0.135407
Internal energy at 0 K (Hartree): -492.358862
Internal energy at 298.15 K (Hartree): -492.349308
Enthalpy at 298.15 K (Hartree): -492.348364
Free energy at 298.15 K (Hartree): -492.394063
Heat capacity at 298.15 K (cal/mol K): 34.815
Atomization energy at 0 K (kcal/mol): -1636.6256756791
Atomization energy at 298.15 K (kcal/mol): -1645.738361377
Atomization enthalpy at 298.15 K (kcal/mol): -1655.221277385
Atomization free energy at 298.15 K (kcal/mol): -1521.702422401