Molecule SMILES: CC1OCC(C#C)C1O
Rotational constants A, B, C (GHz): 2.226, 1.51916, 1.25728
Dipole moment mu (Debye): 1.4943
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1095.9884
Zero-point vibrational energy (Hartree): 0.158179
Internal energy at 0 K (Hartree): -422.994667
Internal energy at 298.15 K (Hartree): -422.985454
Enthalpy at 298.15 K (Hartree): -422.98451
Free energy at 298.15 K (Hartree): -423.028613
Heat capacity at 298.15 K (cal/mol K): 34.722
Atomization energy at 0 K (kcal/mol): -1841.9742308751
Atomization energy at 298.15 K (kcal/mol): -1853.079885157
Atomization enthalpy at 298.15 K (kcal/mol): -1863.748793175
Atomization free energy at 298.15 K (kcal/mol): -1713.76472954