Molecule SMILES: CC1=CC(COC1)C#C
Rotational constants A, B, C (GHz): 2.68562, 1.25986, 1.01421
Dipole moment mu (Debye): 1.6599
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1243.8801
Zero-point vibrational energy (Hartree): 0.158517
Internal energy at 0 K (Hartree): -385.863766
Internal energy at 298.15 K (Hartree): -385.854859
Enthalpy at 298.15 K (Hartree): -385.853915
Free energy at 298.15 K (Hartree): -385.897309
Heat capacity at 298.15 K (cal/mol K): 33.695
Atomization energy at 0 K (kcal/mol): -1896.508528029
Atomization energy at 298.15 K (kcal/mol): -1907.806827574
Atomization enthalpy at 298.15 K (kcal/mol): -1918.475735592
Atomization free energy at 298.15 K (kcal/mol): -1768.3021642391