Molecule SMILES: C#CC12CC(C1)OC2
Rotational constants A, B, C (GHz): 4.69763, 1.68134, 1.54238
Dipole moment mu (Debye): 1.2238
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 852.4408
Zero-point vibrational energy (Hartree): 0.131371
Internal energy at 0 K (Hartree): -346.547281
Internal energy at 298.15 K (Hartree): -346.540668
Enthalpy at 298.15 K (Hartree): -346.539724
Free energy at 298.15 K (Hartree): -346.577738
Heat capacity at 298.15 K (cal/mol K): 26.734
Atomization energy at 0 K (kcal/mol): -1602.102013026
Atomization energy at 298.15 K (kcal/mol): -1612.173532476
Atomization enthalpy at 298.15 K (kcal/mol): -1621.064079988
Atomization free energy at 298.15 K (kcal/mol): -1494.4572366391