Molecule SMILES: OC1C2C=CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.77313, 1.71246, 1.4339
Dipole moment mu (Debye): 2.4632
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 955.1834
Zero-point vibrational energy (Hartree): 0.13618
Internal energy at 0 K (Hartree): -421.789357
Internal energy at 298.15 K (Hartree): -421.781889
Enthalpy at 298.15 K (Hartree): -421.780945
Free energy at 298.15 K (Hartree): -421.821009
Heat capacity at 298.15 K (cal/mol K): 29.779
Atomization energy at 0 K (kcal/mol): -1713.4829779991
Atomization energy at 298.15 K (kcal/mol): -1723.906529998
Atomization enthalpy at 298.15 K (kcal/mol): -1733.389446006
Atomization free energy at 298.15 K (kcal/mol): -1597.2049327901