Molecule SMILES: C1C=CC2OC3C1C3O2
Rotational constants A, B, C (GHz): 2.57541, 2.21254, 1.66801
Dipole moment mu (Debye): 1.5973
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 864.2957
Zero-point vibrational energy (Hartree): 0.138888
Internal energy at 0 K (Hartree): -421.807135
Internal energy at 298.15 K (Hartree): -421.800765
Enthalpy at 298.15 K (Hartree): -421.799821
Free energy at 298.15 K (Hartree): -421.83769
Heat capacity at 298.15 K (cal/mol K): 26.349
Atomization energy at 0 K (kcal/mol): -1724.6388330011
Atomization energy at 298.15 K (kcal/mol): -1735.751389882
Atomization enthalpy at 298.15 K (kcal/mol): -1745.2343058901
Atomization free energy at 298.15 K (kcal/mol): -1607.672410419