Molecule SMILES: CC1OCC1C#CCO
Rotational constants A, B, C (GHz): 3.83782, 0.70024, 0.63996
Dipole moment mu (Debye): 1.9367
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1759.296
Zero-point vibrational energy (Hartree): 0.157096
Internal energy at 0 K (Hartree): -422.96918
Internal energy at 298.15 K (Hartree): -422.958988
Enthalpy at 298.15 K (Hartree): -422.958043
Free energy at 298.15 K (Hartree): -423.006628
Heat capacity at 298.15 K (cal/mol K): 34.947
Atomization energy at 0 K (kcal/mol): -1825.9809089921
Atomization energy at 298.15 K (kcal/mol): -1836.472231963
Atomization enthalpy at 298.15 K (kcal/mol): -1847.140512472
Atomization free energy at 298.15 K (kcal/mol): -1699.9689441751