Molecule SMILES: C#CC12OCC(O1)C=C2
Rotational constants A, B, C (GHz): 3.61464, 1.54895, 1.3904
Dipole moment mu (Debye): 1.7192
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 941.2887
Zero-point vibrational energy (Hartree): 0.112393
Internal energy at 0 K (Hartree): -420.570266
Internal energy at 298.15 K (Hartree): -420.56335
Enthalpy at 298.15 K (Hartree): -420.562406
Free energy at 298.15 K (Hartree): -420.601301
Heat capacity at 298.15 K (cal/mol K): 28.061
Atomization energy at 0 K (kcal/mol): -1576.3440235941
Atomization energy at 298.15 K (kcal/mol): -1585.336855073
Atomization enthalpy at 298.15 K (kcal/mol): -1593.633779071
Atomization free energy at 298.15 K (kcal/mol): -1473.049767104