Molecule SMILES: OC1C2(O)COC12C#C
Rotational constants A, B, C (GHz): 2.22586, 1.47722, 1.30828
Dipole moment mu (Debye): 1.4228
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1045.8173
Zero-point vibrational energy (Hartree): 0.109328
Internal energy at 0 K (Hartree): -457.666306
Internal energy at 298.15 K (Hartree): -457.657565
Enthalpy at 298.15 K (Hartree): -457.656621
Free energy at 298.15 K (Hartree): -457.699418
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1499.9341351911
Atomization energy at 298.15 K (kcal/mol): -1507.781135236
Atomization enthalpy at 298.15 K (kcal/mol): -1516.078059234
Atomization free energy at 298.15 K (kcal/mol): -1397.687191222