Molecule SMILES: OC1C=CC(O)C1C#C
Rotational constants A, B, C (GHz): 2.16323, 1.76004, 1.14143
Dipole moment mu (Debye): 0.9417
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1073.2071
Zero-point vibrational energy (Hartree): 0.134887
Internal energy at 0 K (Hartree): -421.793007
Internal energy at 298.15 K (Hartree): -421.784384
Enthalpy at 298.15 K (Hartree): -421.78344
Free energy at 298.15 K (Hartree): -421.826036
Heat capacity at 298.15 K (cal/mol K): 33.283
Atomization energy at 0 K (kcal/mol): -1715.773385849
Atomization energy at 298.15 K (kcal/mol): -1725.4721649531
Atomization enthalpy at 298.15 K (kcal/mol): -1734.955080961
Atomization free energy at 298.15 K (kcal/mol): -1600.359420533