Molecule SMILES: COCC1=CC2OC2C1
Rotational constants A, B, C (GHz): 5.05883, 0.84694, 0.77452
Dipole moment mu (Debye): 2.5612
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1496.1433
Zero-point vibrational energy (Hartree): 0.158469
Internal energy at 0 K (Hartree): -423.000134
Internal energy at 298.15 K (Hartree): -422.9915
Enthalpy at 298.15 K (Hartree): -422.990556
Free energy at 298.15 K (Hartree): -423.03411
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -1845.4048225781
Atomization energy at 298.15 K (kcal/mol): -1856.8738045711
Atomization enthalpy at 298.15 K (kcal/mol): -1867.542712589
Atomization free energy at 298.15 K (kcal/mol): -1717.214146513