Molecule SMILES: CNC(=O)CC(O)C#C
Rotational constants A, B, C (GHz): 3.63483, 0.85413, 0.71307
Dipole moment mu (Debye): 3.4266
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1548.5603
Zero-point vibrational energy (Hartree): 0.145047
Internal energy at 0 K (Hartree): -439.078757
Internal energy at 298.15 K (Hartree): -439.068321
Enthalpy at 298.15 K (Hartree): -439.067377
Free energy at 298.15 K (Hartree): -439.115167
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -1746.137291341
Atomization energy at 298.15 K (kcal/mol): -1755.586321863
Atomization enthalpy at 298.15 K (kcal/mol): -1765.662233876
Atomization free energy at 298.15 K (kcal/mol): -1625.851346149