Molecule SMILES: CC(O)C#CC1CC1C
Rotational constants A, B, C (GHz): 3.42475, 0.71497, 0.62738
Dipole moment mu (Debye): 1.848
Isotropic polarizability alpha (Bohr^3): 90.45
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1842.5508
Zero-point vibrational energy (Hartree): 0.180164
Internal energy at 0 K (Hartree): -387.05504
Internal energy at 298.15 K (Hartree): -387.044377
Enthalpy at 298.15 K (Hartree): -387.043433
Free energy at 298.15 K (Hartree): -387.092402
Heat capacity at 298.15 K (cal/mol K): 38.238
Atomization energy at 0 K (kcal/mol): -2016.1920645811
Atomization energy at 298.15 K (kcal/mol): -2028.16556381
Atomization enthalpy at 298.15 K (kcal/mol): -2040.020463838
Atomization free energy at 298.15 K (kcal/mol): -1877.01119589