Molecule SMILES: CC1CC2(C1)OC2C#C
Rotational constants A, B, C (GHz): 2.83779, 1.16773, 0.9694
Dipole moment mu (Debye): 1.9138
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1277.7889
Zero-point vibrational energy (Hartree): 0.156808
Internal energy at 0 K (Hartree): -385.829086
Internal energy at 298.15 K (Hartree): -385.820091
Enthalpy at 298.15 K (Hartree): -385.819147
Free energy at 298.15 K (Hartree): -385.862935
Heat capacity at 298.15 K (cal/mol K): 34.271
Atomization energy at 0 K (kcal/mol): -1874.7465159091
Atomization energy at 298.15 K (kcal/mol): -1885.9895946621
Atomization enthalpy at 298.15 K (kcal/mol): -1896.65850268
Atomization free energy at 298.15 K (kcal/mol): -1746.7321698731