Molecule SMILES: C1CC2CCOCC2=C1
Rotational constants A, B, C (GHz): 3.25779, 1.39677, 1.05197
Dipole moment mu (Debye): 1.1224
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1174.9404
Zero-point vibrational energy (Hartree): 0.185893
Internal energy at 0 K (Hartree): -387.108254
Internal energy at 298.15 K (Hartree): -387.10047
Enthalpy at 298.15 K (Hartree): -387.099526
Free energy at 298.15 K (Hartree): -387.140786
Heat capacity at 298.15 K (cal/mol K): 30.649
Atomization energy at 0 K (kcal/mol): -2049.584328507
Atomization energy at 298.15 K (kcal/mol): -2063.364426147
Atomization enthalpy at 298.15 K (kcal/mol): -2075.219326175
Atomization free energy at 298.15 K (kcal/mol): -1907.3725913461