Molecule SMILES: C#CC12OC1CC1OC21
Rotational constants A, B, C (GHz): 3.47582, 1.43966, 1.24646
Dipole moment mu (Debye): 3.1987
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1004.5826
Zero-point vibrational energy (Hartree): 0.111556
Internal energy at 0 K (Hartree): -420.551283
Internal energy at 298.15 K (Hartree): -420.544105
Enthalpy at 298.15 K (Hartree): -420.543161
Free energy at 298.15 K (Hartree): -420.582724
Heat capacity at 298.15 K (cal/mol K): 28.428
Atomization energy at 0 K (kcal/mol): -1564.4320202471
Atomization energy at 298.15 K (kcal/mol): -1573.260444368
Atomization enthalpy at 298.15 K (kcal/mol): -1581.557368366
Atomization free energy at 298.15 K (kcal/mol): -1461.392532411