Molecule SMILES: OC1CC=CC(O)C=C1
Rotational constants A, B, C (GHz): 2.12555, 1.73148, 1.43568
Dipole moment mu (Debye): 2.6703
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1026.278
Zero-point vibrational energy (Hartree): 0.160706
Internal energy at 0 K (Hartree): -423.01908
Internal energy at 298.15 K (Hartree): -423.010884
Enthalpy at 298.15 K (Hartree): -423.00994
Free energy at 298.15 K (Hartree): -423.051383
Heat capacity at 298.15 K (cal/mol K): 32.618
Atomization energy at 0 K (kcal/mol): -1857.293608092
Atomization energy at 298.15 K (kcal/mol): -1869.0374390271
Atomization enthalpy at 298.15 K (kcal/mol): -1879.706347045
Atomization free energy at 298.15 K (kcal/mol): -1728.0531094701