Molecule SMILES: C#CC12CC3C(CO1)C23
Rotational constants A, B, C (GHz): 3.39435, 1.55573, 1.33051
Dipole moment mu (Debye): 1.8977
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 985.7903
Zero-point vibrational energy (Hartree): 0.136405
Internal energy at 0 K (Hartree): -384.622977
Internal energy at 298.15 K (Hartree): -384.615823
Enthalpy at 298.15 K (Hartree): -384.614879
Free energy at 298.15 K (Hartree): -384.65424
Heat capacity at 298.15 K (cal/mol K): 29.221
Atomization energy at 0 K (kcal/mol): -1745.7538833421
Atomization energy at 298.15 K (kcal/mol): -1756.3751006761
Atomization enthalpy at 298.15 K (kcal/mol): -1765.858016684
Atomization free energy at 298.15 K (kcal/mol): -1629.4877608041