Molecule SMILES: CC1(CC2C(O)C12)C#C
Rotational constants A, B, C (GHz): 3.26426, 1.27603, 1.11742
Dipole moment mu (Debye): 1.8437
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1142.556
Zero-point vibrational energy (Hartree): 0.157387
Internal energy at 0 K (Hartree): -385.820627
Internal energy at 298.15 K (Hartree): -385.811663
Enthalpy at 298.15 K (Hartree): -385.810719
Free energy at 298.15 K (Hartree): -385.853561
Heat capacity at 298.15 K (cal/mol K): 35.114
Atomization energy at 0 K (kcal/mol): -1869.4384172781
Atomization energy at 298.15 K (kcal/mol): -1880.7009488101
Atomization enthalpy at 298.15 K (kcal/mol): -1891.369856828
Atomization free energy at 298.15 K (kcal/mol): -1740.8499005071