Molecule SMILES: CC#CC1(O)COC1C
Rotational constants A, B, C (GHz): 2.40599, 1.06735, 0.94573
Dipole moment mu (Debye): 3.0715
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1377.0985
Zero-point vibrational energy (Hartree): 0.155668
Internal energy at 0 K (Hartree): -422.983794
Internal energy at 298.15 K (Hartree): -422.97329
Enthalpy at 298.15 K (Hartree): -422.972346
Free energy at 298.15 K (Hartree): -423.021507
Heat capacity at 298.15 K (cal/mol K): 36.493
Atomization energy at 0 K (kcal/mol): -1835.1513255181
Atomization energy at 298.15 K (kcal/mol): -1845.4468656811
Atomization enthalpy at 298.15 K (kcal/mol): -1856.1157736991
Atomization free energy at 298.15 K (kcal/mol): -1709.305650586