Molecule SMILES: COC(=O)NC(C)C#C
Rotational constants A, B, C (GHz): 3.42133, 0.82595, 0.75279
Dipole moment mu (Debye): 2.0116
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1565.2698
Zero-point vibrational energy (Hartree): 0.144624
Internal energy at 0 K (Hartree): -439.093328
Internal energy at 298.15 K (Hartree): -439.082716
Enthalpy at 298.15 K (Hartree): -439.081772
Free energy at 298.15 K (Hartree): -439.130703
Heat capacity at 298.15 K (cal/mol K): 36.494
Atomization energy at 0 K (kcal/mol): -1755.28072498
Atomization energy at 298.15 K (kcal/mol): -1764.619313918
Atomization enthalpy at 298.15 K (kcal/mol): -1774.695225931
Atomization free energy at 298.15 K (kcal/mol): -1635.600325973