Molecule SMILES: CC1(COC1)C#CC#C
Rotational constants A, B, C (GHz): 4.11682, 0.75833, 0.7092
Dipole moment mu (Debye): 1.1925
Isotropic polarizability alpha (Bohr^3): 91.65
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1594.8709
Zero-point vibrational energy (Hartree): 0.133532
Internal energy at 0 K (Hartree): -384.615018
Internal energy at 298.15 K (Hartree): -384.605712
Enthalpy at 298.15 K (Hartree): -384.604768
Free energy at 298.15 K (Hartree): -384.649584
Heat capacity at 298.15 K (cal/mol K): 33.856
Atomization energy at 0 K (kcal/mol): -1740.7595392111
Atomization energy at 298.15 K (kcal/mol): -1750.030357177
Atomization enthalpy at 298.15 K (kcal/mol): -1759.513273185
Atomization free energy at 298.15 K (kcal/mol): -1626.5660789