Molecule SMILES: CC12OCC(CO1)C=C2
Rotational constants A, B, C (GHz): 2.70597, 1.76082, 1.75701
Dipole moment mu (Debye): 1.9252
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 926.0118
Zero-point vibrational energy (Hartree): 0.160785
Internal energy at 0 K (Hartree): -423.03818
Internal energy at 298.15 K (Hartree): -423.030829
Enthalpy at 298.15 K (Hartree): -423.029885
Free energy at 298.15 K (Hartree): -423.069351
Heat capacity at 298.15 K (cal/mol K): 30.255
Atomization energy at 0 K (kcal/mol): -1869.2790299921
Atomization energy at 298.15 K (kcal/mol): -1881.5531060321
Atomization enthalpy at 298.15 K (kcal/mol): -1892.22201405
Atomization free energy at 298.15 K (kcal/mol): -1739.3281911821