Molecule SMILES: C#CC12CC(C1)(O2)C#C
Rotational constants A, B, C (GHz): 6.26907, 0.95774, 0.9567
Dipole moment mu (Debye): 1.9384
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1225.8782
Zero-point vibrational energy (Hartree): 0.109588
Internal energy at 0 K (Hartree): -383.349299
Internal energy at 298.15 K (Hartree): -383.34122
Enthalpy at 298.15 K (Hartree): -383.340276
Free energy at 298.15 K (Hartree): -383.381643
Heat capacity at 298.15 K (cal/mol K): 31.521
Atomization energy at 0 K (kcal/mol): -1574.361095154
Atomization energy at 298.15 K (kcal/mol): -1582.6247611751
Atomization enthalpy at 298.15 K (kcal/mol): -1590.921685173
Atomization free energy at 298.15 K (kcal/mol): -1472.1442716171