Molecule SMILES: CCC#CC1CC2OC12
Rotational constants A, B, C (GHz): 4.94826, 0.69704, 0.66377
Dipole moment mu (Debye): 1.6389
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1756.4607
Zero-point vibrational energy (Hartree): 0.158055
Internal energy at 0 K (Hartree): -385.825251
Internal energy at 298.15 K (Hartree): -385.816089
Enthalpy at 298.15 K (Hartree): -385.815145
Free energy at 298.15 K (Hartree): -385.861169
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1872.340018894
Atomization energy at 298.15 K (kcal/mol): -1883.4783036441
Atomization enthalpy at 298.15 K (kcal/mol): -1894.147211662
Atomization free energy at 298.15 K (kcal/mol): -1745.6239889791