Molecule SMILES: CC1C2OCC(C)C12C
Rotational constants A, B, C (GHz): 1.77155, 1.69464, 1.47634
Dipole moment mu (Debye): 1.5041
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1134.4069
Zero-point vibrational energy (Hartree): 0.205364
Internal energy at 0 K (Hartree): -388.287332
Internal energy at 298.15 K (Hartree): -388.277669
Enthalpy at 298.15 K (Hartree): -388.276725
Free energy at 298.15 K (Hartree): -388.321215
Heat capacity at 298.15 K (cal/mol K): 36.708
Atomization energy at 0 K (kcal/mol): -2161.614765295
Atomization energy at 298.15 K (kcal/mol): -2175.992879012
Atomization enthalpy at 298.15 K (kcal/mol): -2189.03377105
Atomization free energy at 298.15 K (kcal/mol): -2006.879831021