Molecule SMILES: C#CC#CC1C2COC12
Rotational constants A, B, C (GHz): 4.73397, 0.82175, 0.77629
Dipole moment mu (Debye): 2.2455
Isotropic polarizability alpha (Bohr^3): 89.28
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1449.5507
Zero-point vibrational energy (Hartree): 0.111135
Internal energy at 0 K (Hartree): -383.383854
Internal energy at 298.15 K (Hartree): -383.375778
Enthalpy at 298.15 K (Hartree): -383.374834
Free energy at 298.15 K (Hartree): -383.417037
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1596.044668649
Atomization energy at 298.15 K (kcal/mol): -1604.3102171971
Atomization enthalpy at 298.15 K (kcal/mol): -1612.607141195
Atomization free energy at 298.15 K (kcal/mol): -1494.3543251631