Molecule SMILES: C1C=CC2OC1C1OC21
Rotational constants A, B, C (GHz): 3.15821, 1.88223, 1.59529
Dipole moment mu (Debye): 2.786
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 874.6099
Zero-point vibrational energy (Hartree): 0.138734
Internal energy at 0 K (Hartree): -421.812696
Internal energy at 298.15 K (Hartree): -421.806473
Enthalpy at 298.15 K (Hartree): -421.805529
Free energy at 298.15 K (Hartree): -421.842947
Heat capacity at 298.15 K (cal/mol K): 26.277
Atomization energy at 0 K (kcal/mol): -1728.1284105501
Atomization energy at 298.15 K (kcal/mol): -1739.333211254
Atomization enthalpy at 298.15 K (kcal/mol): -1748.816127262
Atomization free energy at 298.15 K (kcal/mol): -1610.971225232