Molecule SMILES: CC1=CCC2OCC2C1
Rotational constants A, B, C (GHz): 3.44279, 1.2556, 0.99545
Dipole moment mu (Debye): 1.9323
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1236.0666
Zero-point vibrational energy (Hartree): 0.184192
Internal energy at 0 K (Hartree): -387.092467
Internal energy at 298.15 K (Hartree): -387.084199
Enthalpy at 298.15 K (Hartree): -387.083255
Free energy at 298.15 K (Hartree): -387.125567
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -2039.677843924
Atomization energy at 298.15 K (kcal/mol): -2053.1542272081
Atomization enthalpy at 298.15 K (kcal/mol): -2065.009127236
Atomization free energy at 298.15 K (kcal/mol): -1897.822531875