Molecule SMILES: C1C2CC3CC3OC12
Rotational constants A, B, C (GHz): 4.14613, 2.05827, 1.62401
Dipole moment mu (Debye): 1.4198
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 828.4573
Zero-point vibrational energy (Hartree): 0.156127
Internal energy at 0 K (Hartree): -347.773624
Internal energy at 298.15 K (Hartree): -347.767265
Enthalpy at 298.15 K (Hartree): -347.766321
Free energy at 298.15 K (Hartree): -347.803782
Heat capacity at 298.15 K (cal/mol K): 26.435
Atomization energy at 0 K (kcal/mol): -1743.791662699
Atomization energy at 298.15 K (kcal/mol): -1755.7996749231
Atomization enthalpy at 298.15 K (kcal/mol): -1765.876214445
Atomization free energy at 298.15 K (kcal/mol): -1622.5882993491