Molecule SMILES: CC12CC3(C1)OCC3C2
Rotational constants A, B, C (GHz): 3.68874, 1.41316, 1.27409
Dipole moment mu (Debye): 1.9723
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1072.443
Zero-point vibrational energy (Hartree): 0.184352
Internal energy at 0 K (Hartree): -387.03425
Internal energy at 298.15 K (Hartree): -387.026825
Enthalpy at 298.15 K (Hartree): -387.025881
Free energy at 298.15 K (Hartree): -387.065437
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -2003.146152471
Atomization energy at 298.15 K (kcal/mol): -2017.151525842
Atomization enthalpy at 298.15 K (kcal/mol): -2029.00642587
Atomization free energy at 298.15 K (kcal/mol): -1860.090415705