Molecule SMILES: O=C1C=C(C#C)C2OC12
Rotational constants A, B, C (GHz): 3.69954, 1.25568, 0.98819
Dipole moment mu (Debye): 3.6259
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0931
HOMO-LUMO gap (Hartree): 0.1585
Electronic spatial extent r2 (Bohr^2): 1113.6009
Zero-point vibrational energy (Hartree): 0.088191
Internal energy at 0 K (Hartree): -419.391494
Internal energy at 298.15 K (Hartree): -419.384185
Enthalpy at 298.15 K (Hartree): -419.383241
Free energy at 298.15 K (Hartree): -419.423415
Heat capacity at 298.15 K (cal/mol K): 27.611
Atomization energy at 0 K (kcal/mol): -1464.5056045601
Atomization energy at 298.15 K (kcal/mol): -1471.474719514
Atomization enthalpy at 298.15 K (kcal/mol): -1478.585651502
Atomization free energy at 298.15 K (kcal/mol): -1375.1382828161