Molecule SMILES: C1C2C=CC11OCOC21
Rotational constants A, B, C (GHz): 3.59972, 1.78036, 1.53184
Dipole moment mu (Debye): 0.7888
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 885.4362
Zero-point vibrational energy (Hartree): 0.137961
Internal energy at 0 K (Hartree): -421.769162
Internal energy at 298.15 K (Hartree): -421.762669
Enthalpy at 298.15 K (Hartree): -421.761725
Free energy at 298.15 K (Hartree): -421.800413
Heat capacity at 298.15 K (cal/mol K): 26.594
Atomization energy at 0 K (kcal/mol): -1700.8104337441
Atomization energy at 298.15 K (kcal/mol): -1711.8458070181
Atomization enthalpy at 298.15 K (kcal/mol): -1721.3287230261
Atomization free energy at 298.15 K (kcal/mol): -1584.2807574261