Molecule SMILES: CC1C2CC3OCC1C23
Rotational constants A, B, C (GHz): 2.32077, 2.00922, 1.62893
Dipole moment mu (Debye): 1.5794
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 960.7102
Zero-point vibrational energy (Hartree): 0.185327
Internal energy at 0 K (Hartree): -387.074002
Internal energy at 298.15 K (Hartree): -387.066686
Enthalpy at 298.15 K (Hartree): -387.065742
Free energy at 298.15 K (Hartree): -387.105466
Heat capacity at 298.15 K (cal/mol K): 30.162
Atomization energy at 0 K (kcal/mol): -2028.0908902391
Atomization energy at 298.15 K (kcal/mol): -2042.1646620911
Atomization enthalpy at 298.15 K (kcal/mol): -2054.019562119
Atomization free energy at 298.15 K (kcal/mol): -1885.208973466