Molecule SMILES: CC1(CC11CCO1)C#C
Rotational constants A, B, C (GHz): 2.59928, 1.38242, 1.12252
Dipole moment mu (Debye): 2.2332
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1166.947
Zero-point vibrational energy (Hartree): 0.156736
Internal energy at 0 K (Hartree): -385.82318
Internal energy at 298.15 K (Hartree): -385.813971
Enthalpy at 298.15 K (Hartree): -385.813027
Free energy at 298.15 K (Hartree): -385.857018
Heat capacity at 298.15 K (cal/mol K): 34.719
Atomization energy at 0 K (kcal/mol): -1871.040447755
Atomization energy at 298.15 K (kcal/mol): -1882.1492395821
Atomization enthalpy at 298.15 K (kcal/mol): -1892.8181476
Atomization free energy at 298.15 K (kcal/mol): -1743.0191991201