Molecule SMILES: C#CC1CC1OC1CC1
Rotational constants A, B, C (GHz): 3.10772, 1.0027, 0.87147
Dipole moment mu (Debye): 1.769
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1389.1375
Zero-point vibrational energy (Hartree): 0.156819
Internal energy at 0 K (Hartree): -385.809335
Internal energy at 298.15 K (Hartree): -385.800183
Enthalpy at 298.15 K (Hartree): -385.799239
Free energy at 298.15 K (Hartree): -385.84429
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1862.35258565
Atomization energy at 298.15 K (kcal/mol): -1873.4971454901
Atomization enthalpy at 298.15 K (kcal/mol): -1884.166053508
Atomization free energy at 298.15 K (kcal/mol): -1735.0322645681