Molecule SMILES: CC1COC11CC1C#C
Rotational constants A, B, C (GHz): 2.56121, 1.27747, 1.09822
Dipole moment mu (Debye): 1.576
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1199.486
Zero-point vibrational energy (Hartree): 0.156907
Internal energy at 0 K (Hartree): -385.826165
Internal energy at 298.15 K (Hartree): -385.817008
Enthalpy at 298.15 K (Hartree): -385.816064
Free energy at 298.15 K (Hartree): -385.860306
Heat capacity at 298.15 K (cal/mol K): 34.428
Atomization energy at 0 K (kcal/mol): -1872.9135621201
Atomization energy at 298.15 K (kcal/mol): -1884.054984415
Atomization enthalpy at 298.15 K (kcal/mol): -1894.723892433
Atomization free energy at 298.15 K (kcal/mol): -1745.082448712