Molecule SMILES: CCC1CC(O1)C#CC
Rotational constants A, B, C (GHz): 5.26393, 0.6479, 0.61521
Dipole moment mu (Debye): 1.6315
Isotropic polarizability alpha (Bohr^3): 89.63
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1910.5559
Zero-point vibrational energy (Hartree): 0.180291
Internal energy at 0 K (Hartree): -387.057235
Internal energy at 298.15 K (Hartree): -387.046692
Enthalpy at 298.15 K (Hartree): -387.045748
Free energy at 298.15 K (Hartree): -387.095532
Heat capacity at 298.15 K (cal/mol K): 36.425
Atomization energy at 0 K (kcal/mol): -2017.569446836
Atomization energy at 298.15 K (kcal/mol): -2029.6182471451
Atomization enthalpy at 298.15 K (kcal/mol): -2041.473147173
Atomization free energy at 298.15 K (kcal/mol): -1878.9752990601