Molecule SMILES: CC12OC(CC1O)C=C2
Rotational constants A, B, C (GHz): 2.4844, 1.9704, 1.44425
Dipole moment mu (Debye): 1.6247
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 962.2043
Zero-point vibrational energy (Hartree): 0.160395
Internal energy at 0 K (Hartree): -423.029369
Internal energy at 298.15 K (Hartree): -423.021721
Enthalpy at 298.15 K (Hartree): -423.020777
Free energy at 298.15 K (Hartree): -423.060969
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1863.750048193
Atomization energy at 298.15 K (kcal/mol): -1875.8377540601
Atomization enthalpy at 298.15 K (kcal/mol): -1886.506662078
Atomization free energy at 298.15 K (kcal/mol): -1734.0684107441