Molecule SMILES: COC1(C)CCC1C#C
Rotational constants A, B, C (GHz): 2.1837, 1.4365, 1.11037
Dipole moment mu (Debye): 1.7601
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1218.1099
Zero-point vibrational energy (Hartree): 0.179566
Internal energy at 0 K (Hartree): -387.038687
Internal energy at 298.15 K (Hartree): -387.02869
Enthalpy at 298.15 K (Hartree): -387.027745
Free energy at 298.15 K (Hartree): -387.073248
Heat capacity at 298.15 K (cal/mol K): 37.503
Atomization energy at 0 K (kcal/mol): -2005.930409904
Atomization energy at 298.15 K (kcal/mol): -2018.3218301271
Atomization enthalpy at 298.15 K (kcal/mol): -2030.176102646
Atomization free energy at 298.15 K (kcal/mol): -1864.991888504