Molecule SMILES: CC12CC1(C#C)C(O)C2
Rotational constants A, B, C (GHz): 1.96656, 1.72667, 1.18874
Dipole moment mu (Debye): 1.9413
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1128.2536
Zero-point vibrational energy (Hartree): 0.156755
Internal energy at 0 K (Hartree): -385.83221
Internal energy at 298.15 K (Hartree): -385.822907
Enthalpy at 298.15 K (Hartree): -385.821963
Free energy at 298.15 K (Hartree): -385.865744
Heat capacity at 298.15 K (cal/mol K): 35.67
Atomization energy at 0 K (kcal/mol): -1876.706854025
Atomization energy at 298.15 K (kcal/mol): -1887.7566600061
Atomization enthalpy at 298.15 K (kcal/mol): -1898.425568024
Atomization free energy at 298.15 K (kcal/mol): -1748.4948426541