Molecule SMILES: CC1=CC(OC1)C#C
Rotational constants A, B, C (GHz): 4.46936, 1.38626, 1.19827
Dipole moment mu (Debye): 2.0882
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1030.4799
Zero-point vibrational energy (Hartree): 0.128927
Internal energy at 0 K (Hartree): -346.572754
Internal energy at 298.15 K (Hartree): -346.564707
Enthalpy at 298.15 K (Hartree): -346.563762
Free energy at 298.15 K (Hartree): -346.60537
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1618.086549783
Atomization energy at 298.15 K (kcal/mol): -1627.2582213271
Atomization enthalpy at 298.15 K (kcal/mol): -1636.14814133
Atomization free energy at 298.15 K (kcal/mol): -1511.796565327