Molecule SMILES: CC1C2OC1(C)C2C#C
Rotational constants A, B, C (GHz): 2.5148, 1.32635, 1.20721
Dipole moment mu (Debye): 1.4212
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1156.4166
Zero-point vibrational energy (Hartree): 0.156352
Internal energy at 0 K (Hartree): -385.800464
Internal energy at 298.15 K (Hartree): -385.791431
Enthalpy at 298.15 K (Hartree): -385.790487
Free energy at 298.15 K (Hartree): -385.833651
Heat capacity at 298.15 K (cal/mol K): 34.833
Atomization energy at 0 K (kcal/mol): -1856.785953311
Atomization energy at 298.15 K (kcal/mol): -1868.005186722
Atomization enthalpy at 298.15 K (kcal/mol): -1878.67409474
Atomization free energy at 298.15 K (kcal/mol): -1728.356196317