Molecule SMILES: CC1CC2=C(COC2)C1
Rotational constants A, B, C (GHz): 4.09116, 1.09801, 0.90716
Dipole moment mu (Debye): 1.9764
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1325.7142
Zero-point vibrational energy (Hartree): 0.184355
Internal energy at 0 K (Hartree): -387.10992
Internal energy at 298.15 K (Hartree): -387.101566
Enthalpy at 298.15 K (Hartree): -387.100622
Free energy at 298.15 K (Hartree): -387.143016
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -2050.6297585011
Atomization energy at 298.15 K (kcal/mol): -2064.0521760111
Atomization enthalpy at 298.15 K (kcal/mol): -2075.907076039
Atomization free energy at 298.15 K (kcal/mol): -1908.7719364161