Molecule SMILES: CC1OCCC(O1)C#C
Rotational constants A, B, C (GHz): 2.46819, 1.41384, 1.13717
Dipole moment mu (Debye): 1.4624
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1155.6056
Zero-point vibrational energy (Hartree): 0.158694
Internal energy at 0 K (Hartree): -423.000584
Internal energy at 298.15 K (Hartree): -422.991903
Enthalpy at 298.15 K (Hartree): -422.990959
Free energy at 298.15 K (Hartree): -423.033641
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -1845.6872016281
Atomization energy at 298.15 K (kcal/mol): -1857.126690698
Atomization enthalpy at 298.15 K (kcal/mol): -1867.795598716
Atomization free energy at 298.15 K (kcal/mol): -1716.9198447921