Molecule SMILES: CC1CC2(OC12)C#C
Rotational constants A, B, C (GHz): 6.13203, 1.34786, 1.23796
Dipole moment mu (Debye): 1.867
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 996.2939
Zero-point vibrational energy (Hartree): 0.128606
Internal energy at 0 K (Hartree): -346.535276
Internal energy at 298.15 K (Hartree): -346.527606
Enthalpy at 298.15 K (Hartree): -346.526662
Free energy at 298.15 K (Hartree): -346.566893
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1594.568767481
Atomization energy at 298.15 K (kcal/mol): -1603.977009918
Atomization enthalpy at 298.15 K (kcal/mol): -1612.86755743
Atomization free energy at 298.15 K (kcal/mol): -1487.651901534