Molecule SMILES: C#CC12COC(C1)OC2
Rotational constants A, B, C (GHz): 3.43206, 1.43594, 1.28564
Dipole moment mu (Debye): 1.9366
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1006.7508
Zero-point vibrational energy (Hartree): 0.137355
Internal energy at 0 K (Hartree): -421.797135
Internal energy at 298.15 K (Hartree): -421.789885
Enthalpy at 298.15 K (Hartree): -421.788941
Free energy at 298.15 K (Hartree): -421.828631
Heat capacity at 298.15 K (cal/mol K): 29.085
Atomization energy at 0 K (kcal/mol): -1718.3637430011
Atomization energy at 298.15 K (kcal/mol): -1728.9240919621
Atomization enthalpy at 298.15 K (kcal/mol): -1738.4070079701
Atomization free energy at 298.15 K (kcal/mol): -1601.987806388