Molecule SMILES: CC#CC1C(O)CC1O
Rotational constants A, B, C (GHz): 2.08968, 1.24301, 0.88413
Dipole moment mu (Debye): 1.4838
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1368.9834
Zero-point vibrational energy (Hartree): 0.156941
Internal energy at 0 K (Hartree): -422.985562
Internal energy at 298.15 K (Hartree): -422.975419
Enthalpy at 298.15 K (Hartree): -422.974475
Free energy at 298.15 K (Hartree): -423.021833
Heat capacity at 298.15 K (cal/mol K): 36.132
Atomization energy at 0 K (kcal/mol): -1836.2607614301
Atomization energy at 298.15 K (kcal/mol): -1846.7828323421
Atomization enthalpy at 298.15 K (kcal/mol): -1857.45174036
Atomization free energy at 298.15 K (kcal/mol): -1709.5102185201