Molecule SMILES: CC(C)OCC#CC#C
Rotational constants A, B, C (GHz): 5.70469, 0.52248, 0.49545
Dipole moment mu (Debye): 1.6732
Isotropic polarizability alpha (Bohr^3): 95.98
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 2203.2356
Zero-point vibrational energy (Hartree): 0.154936
Internal energy at 0 K (Hartree): -385.830537
Internal energy at 298.15 K (Hartree): -385.819843
Enthalpy at 298.15 K (Hartree): -385.818899
Free energy at 298.15 K (Hartree): -385.86737
Heat capacity at 298.15 K (cal/mol K): 37.817
Atomization energy at 0 K (kcal/mol): -1875.657031468
Atomization energy at 298.15 K (kcal/mol): -1885.83397243
Atomization enthalpy at 298.15 K (kcal/mol): -1896.502880448
Atomization free energy at 298.15 K (kcal/mol): -1749.515172288