Molecule SMILES: CC(O)C(NC=O)C#C
Rotational constants A, B, C (GHz): 1.94785, 1.33611, 0.8858
Dipole moment mu (Debye): 4.1
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1315.1601
Zero-point vibrational energy (Hartree): 0.144512
Internal energy at 0 K (Hartree): -439.073334
Internal energy at 298.15 K (Hartree): -439.063038
Enthalpy at 298.15 K (Hartree): -439.062094
Free energy at 298.15 K (Hartree): -439.109305
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -1742.734310034
Atomization energy at 298.15 K (kcal/mol): -1752.271191816
Atomization enthalpy at 298.15 K (kcal/mol): -1762.347103829
Atomization free energy at 298.15 K (kcal/mol): -1622.172888391