Molecule SMILES: CC#CC12CC1OC2C
Rotational constants A, B, C (GHz): 3.22114, 0.93657, 0.82787
Dipole moment mu (Debye): 1.7189
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1478.2204
Zero-point vibrational energy (Hartree): 0.157003
Internal energy at 0 K (Hartree): -385.83222
Internal energy at 298.15 K (Hartree): -385.822666
Enthalpy at 298.15 K (Hartree): -385.821722
Free energy at 298.15 K (Hartree): -385.86852
Heat capacity at 298.15 K (cal/mol K): 34.425
Atomization energy at 0 K (kcal/mol): -1876.7131291151
Atomization energy at 298.15 K (kcal/mol): -1887.6054303371
Atomization enthalpy at 298.15 K (kcal/mol): -1898.274338355
Atomization free energy at 298.15 K (kcal/mol): -1750.2368076381