Molecule SMILES: CC1C2CC11OCC1C2
Rotational constants A, B, C (GHz): 2.43773, 1.86146, 1.42544
Dipole moment mu (Debye): 1.7895
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1016.3545
Zero-point vibrational energy (Hartree): 0.184921
Internal energy at 0 K (Hartree): -387.027559
Internal energy at 298.15 K (Hartree): -387.02016
Enthalpy at 298.15 K (Hartree): -387.019216
Free energy at 298.15 K (Hartree): -387.058877
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1998.947489752
Atomization energy at 298.15 K (kcal/mol): -2012.969178357
Atomization enthalpy at 298.15 K (kcal/mol): -2024.824078385
Atomization free energy at 298.15 K (kcal/mol): -1855.9739566651