Molecule SMILES: CCC1=CC(O)C(=O)C1
Rotational constants A, B, C (GHz): 3.41273, 1.0081, 0.83027
Dipole moment mu (Debye): 2.9708
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1405.542
Zero-point vibrational energy (Hartree): 0.15789
Internal energy at 0 K (Hartree): -423.059802
Internal energy at 298.15 K (Hartree): -423.050576
Enthalpy at 298.15 K (Hartree): -423.049632
Free energy at 298.15 K (Hartree): -423.094266
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1882.8470295901
Atomization energy at 298.15 K (kcal/mol): -1893.944526255
Atomization enthalpy at 298.15 K (kcal/mol): -1904.613434273
Atomization free energy at 298.15 K (kcal/mol): -1754.9625779171