Molecule SMILES: OC1CC(O)C=CC=C1
Rotational constants A, B, C (GHz): 2.2069, 1.49096, 0.93464
Dipole moment mu (Debye): 2.5516
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1235.773
Zero-point vibrational energy (Hartree): 0.159555
Internal energy at 0 K (Hartree): -423.02343
Internal energy at 298.15 K (Hartree): -423.014608
Enthalpy at 298.15 K (Hartree): -423.013663
Free energy at 298.15 K (Hartree): -423.057574
Heat capacity at 298.15 K (cal/mol K): 33.656
Atomization energy at 0 K (kcal/mol): -1860.0232722421
Atomization energy at 298.15 K (kcal/mol): -1871.3742825431
Atomization enthalpy at 298.15 K (kcal/mol): -1882.042563052
Atomization free energy at 298.15 K (kcal/mol): -1731.938017689