Molecule SMILES: CC1C2CC2C11COC1
Rotational constants A, B, C (GHz): 2.66637, 1.44791, 1.2211
Dipole moment mu (Debye): 2.0771
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1122.791
Zero-point vibrational energy (Hartree): 0.182866
Internal energy at 0 K (Hartree): -387.038286
Internal energy at 298.15 K (Hartree): -387.029917
Enthalpy at 298.15 K (Hartree): -387.028972
Free energy at 298.15 K (Hartree): -387.071404
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -2005.6787787951
Atomization energy at 298.15 K (kcal/mol): -2019.0917836701
Atomization enthalpy at 298.15 K (kcal/mol): -2030.946056189
Atomization free energy at 298.15 K (kcal/mol): -1863.834761908