Molecule SMILES: CC(O)C#CC1(C)CC1
Rotational constants A, B, C (GHz): 3.39181, 0.71497, 0.65166
Dipole moment mu (Debye): 1.908
Isotropic polarizability alpha (Bohr^3): 90.16
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1815.8285
Zero-point vibrational energy (Hartree): 0.179804
Internal energy at 0 K (Hartree): -387.054908
Internal energy at 298.15 K (Hartree): -387.044214
Enthalpy at 298.15 K (Hartree): -387.04327
Free energy at 298.15 K (Hartree): -387.092424
Heat capacity at 298.15 K (cal/mol K): 38.649
Atomization energy at 0 K (kcal/mol): -2016.1092333931
Atomization energy at 298.15 K (kcal/mol): -2028.063279843
Atomization enthalpy at 298.15 K (kcal/mol): -2039.918179871
Atomization free energy at 298.15 K (kcal/mol): -1877.025001088