Molecule SMILES: CC(O)(C#C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.16873, 1.41285, 1.28415
Dipole moment mu (Debye): 1.112
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1157.5002
Zero-point vibrational energy (Hartree): 0.178696
Internal energy at 0 K (Hartree): -387.045577
Internal energy at 298.15 K (Hartree): -387.035239
Enthalpy at 298.15 K (Hartree): -387.034295
Free energy at 298.15 K (Hartree): -387.079967
Heat capacity at 298.15 K (cal/mol K): 39.772
Atomization energy at 0 K (kcal/mol): -2010.253946914
Atomization energy at 298.15 K (kcal/mol): -2022.431386568
Atomization enthalpy at 298.15 K (kcal/mol): -2034.286286596
Atomization free energy at 298.15 K (kcal/mol): -1869.208121475