Molecule SMILES: CC1(C)COC1C#C
Rotational constants A, B, C (GHz): 3.02447, 1.71765, 1.4367
Dipole moment mu (Debye): 1.9818
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 959.1716
Zero-point vibrational energy (Hartree): 0.151203
Internal energy at 0 K (Hartree): -347.754696
Internal energy at 298.15 K (Hartree): -347.745961
Enthalpy at 298.15 K (Hartree): -347.745017
Free energy at 298.15 K (Hartree): -347.78792
Heat capacity at 298.15 K (cal/mol K): 32.347
Atomization energy at 0 K (kcal/mol): -1731.9141723471
Atomization energy at 298.15 K (kcal/mol): -1742.4312231871
Atomization enthalpy at 298.15 K (kcal/mol): -1752.507762709
Atomization free energy at 298.15 K (kcal/mol): -1612.634751591