Molecule SMILES: COC(=O)C(CO)C#C
Rotational constants A, B, C (GHz): 2.65665, 1.06882, 0.82598
Dipole moment mu (Debye): 2.5125
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1387.6288
Zero-point vibrational energy (Hartree): 0.132459
Internal energy at 0 K (Hartree): -458.950726
Internal energy at 298.15 K (Hartree): -458.940372
Enthalpy at 298.15 K (Hartree): -458.939428
Free energy at 298.15 K (Hartree): -458.987836
Heat capacity at 298.15 K (cal/mol K): 35.454
Atomization energy at 0 K (kcal/mol): -1678.0676250571
Atomization energy at 298.15 K (kcal/mol): -1686.6795585731
Atomization enthalpy at 298.15 K (kcal/mol): -1696.1624745811
Atomization free energy at 298.15 K (kcal/mol): -1564.9585002981