Molecule SMILES: COC1(CC1C)C#CC
Rotational constants A, B, C (GHz): 2.38395, 1.01126, 0.81927
Dipole moment mu (Debye): 1.2018
Isotropic polarizability alpha (Bohr^3): 90.14
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1535.786
Zero-point vibrational energy (Hartree): 0.178864
Internal energy at 0 K (Hartree): -387.047497
Internal energy at 298.15 K (Hartree): -387.036473
Enthalpy at 298.15 K (Hartree): -387.035529
Free energy at 298.15 K (Hartree): -387.085037
Heat capacity at 298.15 K (cal/mol K): 38.52
Atomization energy at 0 K (kcal/mol): -2011.4587641941
Atomization energy at 298.15 K (kcal/mol): -2023.2057326741
Atomization enthalpy at 298.15 K (kcal/mol): -2035.060632702
Atomization free energy at 298.15 K (kcal/mol): -1872.389592105