Molecule SMILES: CC1OC2(CC1C2)C#C
Rotational constants A, B, C (GHz): 3.48583, 1.27698, 1.13568
Dipole moment mu (Debye): 1.7846
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1143.0744
Zero-point vibrational energy (Hartree): 0.158756
Internal energy at 0 K (Hartree): -385.83988
Internal energy at 298.15 K (Hartree): -385.831776
Enthalpy at 298.15 K (Hartree): -385.830832
Free energy at 298.15 K (Hartree): -385.872085
Heat capacity at 298.15 K (cal/mol K): 32.595
Atomization energy at 0 K (kcal/mol): -1881.519848055
Atomization energy at 298.15 K (kcal/mol): -1893.322037327
Atomization enthalpy at 298.15 K (kcal/mol): -1903.990945345
Atomization free energy at 298.15 K (kcal/mol): -1752.473877223