Molecule SMILES: CC#CC1OCC1CO
Rotational constants A, B, C (GHz): 2.41824, 0.97263, 0.74688
Dipole moment mu (Debye): 2.6507
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1548.9347
Zero-point vibrational energy (Hartree): 0.157097
Internal energy at 0 K (Hartree): -422.971366
Internal energy at 298.15 K (Hartree): -422.961073
Enthalpy at 298.15 K (Hartree): -422.960129
Free energy at 298.15 K (Hartree): -423.008775
Heat capacity at 298.15 K (cal/mol K): 34.997
Atomization energy at 0 K (kcal/mol): -1827.3526436661
Atomization energy at 298.15 K (kcal/mol): -1837.780588228
Atomization enthalpy at 298.15 K (kcal/mol): -1848.449496246
Atomization free energy at 298.15 K (kcal/mol): -1701.316205998