Molecule SMILES: CC1OCC(O1)C#C
Rotational constants A, B, C (GHz): 4.85643, 1.3883, 1.18685
Dipole moment mu (Debye): 0.8302
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1016.1927
Zero-point vibrational energy (Hartree): 0.129248
Internal energy at 0 K (Hartree): -383.707969
Internal energy at 298.15 K (Hartree): -383.700001
Enthalpy at 298.15 K (Hartree): -383.699057
Free energy at 298.15 K (Hartree): -383.740867
Heat capacity at 298.15 K (cal/mol K): 28.972
Atomization energy at 0 K (kcal/mol): -1566.259326455
Atomization energy at 298.15 K (kcal/mol): -1575.479943701
Atomization enthalpy at 298.15 K (kcal/mol): -1584.370491213
Atomization free energy at 298.15 K (kcal/mol): -1459.890275865