Molecule SMILES: NC(=O)C(O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.33523, 1.39911, 1.00234
Dipole moment mu (Debye): 5.9137
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1144.0214
Zero-point vibrational energy (Hartree): 0.09774
Internal energy at 0 K (Hartree): -473.824074
Internal energy at 298.15 K (Hartree): -473.81471
Enthalpy at 298.15 K (Hartree): -473.813766
Free energy at 298.15 K (Hartree): -473.858769
Heat capacity at 298.15 K (cal/mol K): 33.401
Atomization energy at 0 K (kcal/mol): -1450.330803759
Atomization energy at 298.15 K (kcal/mol): -1456.897685444
Atomization enthalpy at 298.15 K (kcal/mol): -1464.601613437
Atomization free energy at 298.15 K (kcal/mol): -1355.454580504