Molecule SMILES: OCC1(O)CC(C1)C#C
Rotational constants A, B, C (GHz): 4.07845, 0.87543, 0.83731
Dipole moment mu (Debye): 2.7932
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1414.4413
Zero-point vibrational energy (Hartree): 0.156934
Internal energy at 0 K (Hartree): -422.977315
Internal energy at 298.15 K (Hartree): -422.967799
Enthalpy at 298.15 K (Hartree): -422.966855
Free energy at 298.15 K (Hartree): -423.011469
Heat capacity at 298.15 K (cal/mol K): 36.223
Atomization energy at 0 K (kcal/mol): -1831.085694707
Atomization energy at 298.15 K (kcal/mol): -1842.001213762
Atomization enthalpy at 298.15 K (kcal/mol): -1852.67012178
Atomization free energy at 298.15 K (kcal/mol): -1703.006715244