Molecule SMILES: C1OC11CCOCC=C1
Rotational constants A, B, C (GHz): 3.05545, 1.35142, 1.04687
Dipole moment mu (Debye): 2.1095
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1159.7037
Zero-point vibrational energy (Hartree): 0.160286
Internal energy at 0 K (Hartree): -423.002615
Internal energy at 298.15 K (Hartree): -422.994736
Enthalpy at 298.15 K (Hartree): -422.993792
Free energy at 298.15 K (Hartree): -423.035198
Heat capacity at 298.15 K (cal/mol K): 30.739
Atomization energy at 0 K (kcal/mol): -1846.961672407
Atomization energy at 298.15 K (kcal/mol): -1858.9044236951
Atomization enthalpy at 298.15 K (kcal/mol): -1869.573331713
Atomization free energy at 298.15 K (kcal/mol): -1717.896876305