Molecule SMILES: CC1=CC2OC2C(O)C1
Rotational constants A, B, C (GHz): 2.51135, 1.51102, 1.04731
Dipole moment mu (Debye): 1.6596
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1166.8484
Zero-point vibrational energy (Hartree): 0.15938
Internal energy at 0 K (Hartree): -423.024777
Internal energy at 298.15 K (Hartree): -423.016392
Enthalpy at 298.15 K (Hartree): -423.015447
Free energy at 298.15 K (Hartree): -423.057527
Heat capacity at 298.15 K (cal/mol K): 32.562
Atomization energy at 0 K (kcal/mol): -1860.868526865
Atomization energy at 298.15 K (kcal/mol): -1872.493758599
Atomization enthalpy at 298.15 K (kcal/mol): -1883.162039108
Atomization free energy at 298.15 K (kcal/mol): -1731.908524766