Molecule SMILES: CC1OCC2=CCOC12
Rotational constants A, B, C (GHz): 2.77057, 1.66697, 1.26784
Dipole moment mu (Debye): 1.7835
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1035.9809
Zero-point vibrational energy (Hartree): 0.1604
Internal energy at 0 K (Hartree): -423.0252
Internal energy at 298.15 K (Hartree): -423.017295
Enthalpy at 298.15 K (Hartree): -423.016351
Free energy at 298.15 K (Hartree): -423.057693
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1861.1339631721
Atomization energy at 298.15 K (kcal/mol): -1873.060399226
Atomization enthalpy at 298.15 K (kcal/mol): -1883.729307244
Atomization free energy at 298.15 K (kcal/mol): -1732.0126912601