Molecule SMILES: COC(C#C)C(=O)OC
Rotational constants A, B, C (GHz): 1.86725, 1.45003, 0.94408
Dipole moment mu (Debye): 0.7952
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1286.0052
Zero-point vibrational energy (Hartree): 0.131609
Internal energy at 0 K (Hartree): -458.93293
Internal energy at 298.15 K (Hartree): -458.922416
Enthalpy at 298.15 K (Hartree): -458.921472
Free energy at 298.15 K (Hartree): -458.969942
Heat capacity at 298.15 K (cal/mol K): 35.339
Atomization energy at 0 K (kcal/mol): -1666.9004748931
Atomization energy at 298.15 K (kcal/mol): -1675.4120069691
Atomization enthalpy at 298.15 K (kcal/mol): -1684.8949229771
Atomization free energy at 298.15 K (kcal/mol): -1553.729854252