Molecule SMILES: C#CC1COCOC1
Rotational constants A, B, C (GHz): 4.6906, 1.46731, 1.19051
Dipole moment mu (Debye): 1.3168
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 978.7193
Zero-point vibrational energy (Hartree): 0.131498
Internal energy at 0 K (Hartree): -383.704273
Internal energy at 298.15 K (Hartree): -383.697081
Enthalpy at 298.15 K (Hartree): -383.696137
Free energy at 298.15 K (Hartree): -383.735629
Heat capacity at 298.15 K (cal/mol K): 27.425
Atomization energy at 0 K (kcal/mol): -1563.9400531911
Atomization energy at 298.15 K (kcal/mol): -1573.6476174211
Atomization enthalpy at 298.15 K (kcal/mol): -1582.5381649331
Atomization free energy at 298.15 K (kcal/mol): -1456.6033837231