Molecule SMILES: CC1(C)CC(C#C)C1O
Rotational constants A, B, C (GHz): 2.60547, 1.26621, 1.17679
Dipole moment mu (Debye): 1.3201
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1191.922
Zero-point vibrational energy (Hartree): 0.179756
Internal energy at 0 K (Hartree): -387.055455
Internal energy at 298.15 K (Hartree): -387.045494
Enthalpy at 298.15 K (Hartree): -387.04455
Free energy at 298.15 K (Hartree): -387.089498
Heat capacity at 298.15 K (cal/mol K): 38.287
Atomization energy at 0 K (kcal/mol): -2016.4524808161
Atomization energy at 298.15 K (kcal/mol): -2028.8664913631
Atomization enthalpy at 298.15 K (kcal/mol): -2040.721391391
Atomization free energy at 298.15 K (kcal/mol): -1875.1889097541