Molecule SMILES: C#CC1=CC2COC1C2
Rotational constants A, B, C (GHz): 3.72832, 1.29783, 1.22305
Dipole moment mu (Debye): 1.683
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1065.2199
Zero-point vibrational energy (Hartree): 0.1375
Internal energy at 0 K (Hartree): -384.659525
Internal energy at 298.15 K (Hartree): -384.652393
Enthalpy at 298.15 K (Hartree): -384.651449
Free energy at 298.15 K (Hartree): -384.690931
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1768.688082274
Atomization energy at 298.15 K (kcal/mol): -1779.3231048061
Atomization enthalpy at 298.15 K (kcal/mol): -1788.806020814
Atomization free energy at 298.15 K (kcal/mol): -1652.5116935231