Molecule SMILES: COC(=O)NCCC#C
Rotational constants A, B, C (GHz): 6.10169, 0.63006, 0.60373
Dipole moment mu (Debye): 2.4493
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1825.9759
Zero-point vibrational energy (Hartree): 0.145217
Internal energy at 0 K (Hartree): -439.093891
Internal energy at 298.15 K (Hartree): -439.083339
Enthalpy at 298.15 K (Hartree): -439.082395
Free energy at 298.15 K (Hartree): -439.131134
Heat capacity at 298.15 K (cal/mol K): 35.896
Atomization energy at 0 K (kcal/mol): -1755.634012547
Atomization energy at 298.15 K (kcal/mol): -1765.0102520251
Atomization enthalpy at 298.15 K (kcal/mol): -1775.0861640381
Atomization free energy at 298.15 K (kcal/mol): -1635.870782352