Molecule SMILES: CC1=CCOCC1C#C
Rotational constants A, B, C (GHz): 2.0861, 1.64878, 1.1049
Dipole moment mu (Debye): 1.5528
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1161.6486
Zero-point vibrational energy (Hartree): 0.158582
Internal energy at 0 K (Hartree): -385.86408
Internal energy at 298.15 K (Hartree): -385.855228
Enthalpy at 298.15 K (Hartree): -385.854284
Free energy at 298.15 K (Hartree): -385.897471
Heat capacity at 298.15 K (cal/mol K): 33.602
Atomization energy at 0 K (kcal/mol): -1896.7055658551
Atomization energy at 298.15 K (kcal/mol): -1908.0383783951
Atomization enthalpy at 298.15 K (kcal/mol): -1918.707286413
Atomization free energy at 298.15 K (kcal/mol): -1768.403820697