Molecule SMILES: OCC1=CC2CCC1O2
Rotational constants A, B, C (GHz): 3.43624, 1.20662, 1.15095
Dipole moment mu (Debye): 2.2042
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1146.8949
Zero-point vibrational energy (Hartree): 0.161047
Internal energy at 0 K (Hartree): -423.019837
Internal energy at 298.15 K (Hartree): -423.011989
Enthalpy at 298.15 K (Hartree): -423.011045
Free energy at 298.15 K (Hartree): -423.052428
Heat capacity at 298.15 K (cal/mol K): 30.458
Atomization energy at 0 K (kcal/mol): -1857.7686324051
Atomization energy at 298.15 K (kcal/mol): -1869.7308364721
Atomization enthalpy at 298.15 K (kcal/mol): -1880.39974449
Atomization free energy at 298.15 K (kcal/mol): -1728.7088563751