Molecule SMILES: C#CC1=CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.99171, 1.32785, 1.24852
Dipole moment mu (Debye): 1.5975
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1016.552
Zero-point vibrational energy (Hartree): 0.11288
Internal energy at 0 K (Hartree): -383.429803
Internal energy at 298.15 K (Hartree): -383.422934
Enthalpy at 298.15 K (Hartree): -383.42199
Free energy at 298.15 K (Hartree): -383.46092
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1624.87807969
Atomization energy at 298.15 K (kcal/mol): -1633.9010316011
Atomization enthalpy at 298.15 K (kcal/mol): -1642.197955599
Atomization free energy at 298.15 K (kcal/mol): -1521.89130261