Molecule SMILES: C#CC12CC1C1(CC1)O2
Rotational constants A, B, C (GHz): 4.05154, 1.17934, 1.05247
Dipole moment mu (Debye): 1.7718
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1166.1833
Zero-point vibrational energy (Hartree): 0.133775
Internal energy at 0 K (Hartree): -384.593575
Internal energy at 298.15 K (Hartree): -384.585566
Enthalpy at 298.15 K (Hartree): -384.584622
Free energy at 298.15 K (Hartree): -384.625868
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1727.3038637241
Atomization energy at 298.15 K (kcal/mol): -1737.3885608631
Atomization enthalpy at 298.15 K (kcal/mol): -1746.871476871
Atomization free energy at 298.15 K (kcal/mol): -1611.6840754561