Molecule SMILES: CC1CC11COC2CC12
Rotational constants A, B, C (GHz): 3.16023, 1.25864, 1.17545
Dipole moment mu (Debye): 1.5152
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1170.2204
Zero-point vibrational energy (Hartree): 0.183153
Internal energy at 0 K (Hartree): -387.064072
Internal energy at 298.15 K (Hartree): -387.055779
Enthalpy at 298.15 K (Hartree): -387.054835
Free energy at 298.15 K (Hartree): -387.096731
Heat capacity at 298.15 K (cal/mol K): 32.855
Atomization energy at 0 K (kcal/mol): -2021.8597258691
Atomization energy at 298.15 K (kcal/mol): -2035.320421428
Atomization enthalpy at 298.15 K (kcal/mol): -2047.175321456
Atomization free energy at 298.15 K (kcal/mol): -1879.727682351