Molecule SMILES: OC12CCC1(CC2)C#C
Rotational constants A, B, C (GHz): 2.29246, 1.47658, 1.44637
Dipole moment mu (Debye): 1.9733
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1063.8576
Zero-point vibrational energy (Hartree): 0.15734
Internal energy at 0 K (Hartree): -385.833083
Internal energy at 298.15 K (Hartree): -385.823974
Enthalpy at 298.15 K (Hartree): -385.82303
Free energy at 298.15 K (Hartree): -385.868066
Heat capacity at 298.15 K (cal/mol K): 34.522
Atomization energy at 0 K (kcal/mol): -1877.254669382
Atomization energy at 298.15 K (kcal/mol): -1888.426212109
Atomization enthalpy at 298.15 K (kcal/mol): -1899.095120127
Atomization free energy at 298.15 K (kcal/mol): -1749.9519185521