Molecule SMILES: C#CCC1COCOC1
Rotational constants A, B, C (GHz): 3.88617, 0.96273, 0.81337
Dipole moment mu (Debye): 1.6298
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1387.3694
Zero-point vibrational energy (Hartree): 0.159671
Internal energy at 0 K (Hartree): -422.992247
Internal energy at 298.15 K (Hartree): -422.983707
Enthalpy at 298.15 K (Hartree): -422.982763
Free energy at 298.15 K (Hartree): -423.025713
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1840.4556590951
Atomization energy at 298.15 K (kcal/mol): -1851.983626934
Atomization enthalpy at 298.15 K (kcal/mol): -1862.652534952
Atomization free energy at 298.15 K (kcal/mol): -1711.9449534401