Molecule SMILES: C1OCC2=CCCOC12
Rotational constants A, B, C (GHz): 3.36647, 1.44683, 1.07691
Dipole moment mu (Debye): 2.0582
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1117.506
Zero-point vibrational energy (Hartree): 0.162037
Internal energy at 0 K (Hartree): -423.031346
Internal energy at 298.15 K (Hartree): -423.023943
Enthalpy at 298.15 K (Hartree): -423.022999
Free energy at 298.15 K (Hartree): -423.063281
Heat capacity at 298.15 K (cal/mol K): 29.006
Atomization energy at 0 K (kcal/mol): -1864.9906334861
Atomization energy at 298.15 K (kcal/mol): -1877.232079058
Atomization enthalpy at 298.15 K (kcal/mol): -1887.900987076
Atomization free energy at 298.15 K (kcal/mol): -1735.519211552