Molecule SMILES: C#CC1=CC2OC2CC1
Rotational constants A, B, C (GHz): 3.97549, 1.17157, 0.99227
Dipole moment mu (Debye): 1.6475
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1182.5008
Zero-point vibrational energy (Hartree): 0.136421
Internal energy at 0 K (Hartree): -384.658873
Internal energy at 298.15 K (Hartree): -384.65115
Enthalpy at 298.15 K (Hartree): -384.650206
Free energy at 298.15 K (Hartree): -384.690945
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1768.2789464061
Atomization energy at 298.15 K (kcal/mol): -1778.543111119
Atomization enthalpy at 298.15 K (kcal/mol): -1788.026027127
Atomization free energy at 298.15 K (kcal/mol): -1652.5204786491