Molecule SMILES: CC1C2OCC2C11CC1
Rotational constants A, B, C (GHz): 2.44034, 1.67504, 1.27753
Dipole moment mu (Debye): 1.6113
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1083.4274
Zero-point vibrational energy (Hartree): 0.182822
Internal energy at 0 K (Hartree): -387.043315
Internal energy at 298.15 K (Hartree): -387.035052
Enthalpy at 298.15 K (Hartree): -387.034108
Free energy at 298.15 K (Hartree): -387.075963
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -2008.8345215561
Atomization energy at 298.15 K (kcal/mol): -2022.314042385
Atomization enthalpy at 298.15 K (kcal/mol): -2034.168942413
Atomization free energy at 298.15 K (kcal/mol): -1866.695575439