Molecule SMILES: CC1OCC1(C)C#C
Rotational constants A, B, C (GHz): 2.97942, 1.61681, 1.51402
Dipole moment mu (Debye): 1.261
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 961.0215
Zero-point vibrational energy (Hartree): 0.151372
Internal energy at 0 K (Hartree): -347.757792
Internal energy at 298.15 K (Hartree): -347.749087
Enthalpy at 298.15 K (Hartree): -347.748143
Free energy at 298.15 K (Hartree): -347.790559
Heat capacity at 298.15 K (cal/mol K): 32.495
Atomization energy at 0 K (kcal/mol): -1733.856940211
Atomization energy at 298.15 K (kcal/mol): -1744.392816321
Atomization enthalpy at 298.15 K (kcal/mol): -1754.469355843
Atomization free energy at 298.15 K (kcal/mol): -1614.290747842