Molecule SMILES: CCC1(OCCO1)C#C
Rotational constants A, B, C (GHz): 2.29016, 1.50275, 1.21977
Dipole moment mu (Debye): 1.1553
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1135.2947
Zero-point vibrational energy (Hartree): 0.157313
Internal energy at 0 K (Hartree): -422.995045
Internal energy at 298.15 K (Hartree): -422.985611
Enthalpy at 298.15 K (Hartree): -422.984667
Free energy at 298.15 K (Hartree): -423.029891
Heat capacity at 298.15 K (cal/mol K): 34.294
Atomization energy at 0 K (kcal/mol): -1842.2114292771
Atomization energy at 298.15 K (kcal/mol): -1853.17840407
Atomization enthalpy at 298.15 K (kcal/mol): -1863.847312088
Atomization free energy at 298.15 K (kcal/mol): -1714.5666860421