Molecule SMILES: C1C=CC2OC3C1OC23
Rotational constants A, B, C (GHz): 2.52335, 2.27162, 1.81075
Dipole moment mu (Debye): 0.3328
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 836.7413
Zero-point vibrational energy (Hartree): 0.138625
Internal energy at 0 K (Hartree): -421.786621
Internal energy at 298.15 K (Hartree): -421.78042
Enthalpy at 298.15 K (Hartree): -421.779476
Free energy at 298.15 K (Hartree): -421.816843
Heat capacity at 298.15 K (cal/mol K): 26.104
Atomization energy at 0 K (kcal/mol): -1711.7661133751
Atomization energy at 298.15 K (kcal/mol): -1722.984719277
Atomization enthalpy at 298.15 K (kcal/mol): -1732.467635285
Atomization free energy at 298.15 K (kcal/mol): -1594.590730296