Molecule SMILES: C#CC1=CC2(CC2)OC1
Rotational constants A, B, C (GHz): 4.70761, 1.00873, 0.89503
Dipole moment mu (Debye): 0.9995
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1296.9727
Zero-point vibrational energy (Hartree): 0.134539
Internal energy at 0 K (Hartree): -384.649002
Internal energy at 298.15 K (Hartree): -384.640726
Enthalpy at 298.15 K (Hartree): -384.639782
Free energy at 298.15 K (Hartree): -384.682061
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1762.0848050671
Atomization energy at 298.15 K (kcal/mol): -1772.0019573031
Atomization enthalpy at 298.15 K (kcal/mol): -1781.484873311
Atomization free energy at 298.15 K (kcal/mol): -1646.945688693