Molecule SMILES: C1C2OC3C=CC1OC23
Rotational constants A, B, C (GHz): 2.54633, 2.3526, 1.87357
Dipole moment mu (Debye): 0.7397
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 816.5822
Zero-point vibrational energy (Hartree): 0.139901
Internal energy at 0 K (Hartree): -421.819789
Internal energy at 298.15 K (Hartree): -421.813935
Enthalpy at 298.15 K (Hartree): -421.812991
Free energy at 298.15 K (Hartree): -421.849643
Heat capacity at 298.15 K (cal/mol K): 25.324
Atomization energy at 0 K (kcal/mol): -1732.5793318871
Atomization energy at 298.15 K (kcal/mol): -1744.0156834121
Atomization enthalpy at 298.15 K (kcal/mol): -1753.49859942
Atomization free energy at 298.15 K (kcal/mol): -1615.1730254961