Molecule SMILES: OCC1CCC(O1)C#C
Rotational constants A, B, C (GHz): 3.31956, 1.0406, 0.9178
Dipole moment mu (Debye): 2.6618
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1313.065
Zero-point vibrational energy (Hartree): 0.158891
Internal energy at 0 K (Hartree): -422.993213
Internal energy at 298.15 K (Hartree): -422.984185
Enthalpy at 298.15 K (Hartree): -422.983241
Free energy at 298.15 K (Hartree): -423.027786
Heat capacity at 298.15 K (cal/mol K): 33.646
Atomization energy at 0 K (kcal/mol): -1841.0618327891
Atomization energy at 298.15 K (kcal/mol): -1852.2835762361
Atomization enthalpy at 298.15 K (kcal/mol): -1862.952484254
Atomization free energy at 298.15 K (kcal/mol): -1713.2457795971