Molecule SMILES: CC1CCC2OCC=C12
Rotational constants A, B, C (GHz): 2.81658, 1.51276, 1.08249
Dipole moment mu (Debye): 1.7201
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1164.8032
Zero-point vibrational energy (Hartree): 0.184475
Internal energy at 0 K (Hartree): -387.107491
Internal energy at 298.15 K (Hartree): -387.099312
Enthalpy at 298.15 K (Hartree): -387.098367
Free energy at 298.15 K (Hartree): -387.140513
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -2049.10553914
Atomization energy at 298.15 K (kcal/mol): -2062.6377707251
Atomization enthalpy at 298.15 K (kcal/mol): -2074.492043244
Atomization free energy at 298.15 K (kcal/mol): -1907.2012813891