Molecule SMILES: C#CC12CC(O1)C=CC2
Rotational constants A, B, C (GHz): 3.69956, 1.44117, 1.23058
Dipole moment mu (Debye): 1.7702
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1026.3805
Zero-point vibrational energy (Hartree): 0.136219
Internal energy at 0 K (Hartree): -384.638897
Internal energy at 298.15 K (Hartree): -384.631544
Enthalpy at 298.15 K (Hartree): -384.630599
Free energy at 298.15 K (Hartree): -384.670288
Heat capacity at 298.15 K (cal/mol K): 29.992
Atomization energy at 0 K (kcal/mol): -1755.743826622
Atomization energy at 298.15 K (kcal/mol): -1766.2401696651
Atomization enthalpy at 298.15 K (kcal/mol): -1775.722458164
Atomization free energy at 298.15 K (kcal/mol): -1639.5580252361