Molecule SMILES: CC12CCC3(C)OC1C23
Rotational constants A, B, C (GHz): 3.19271, 1.516, 1.31658
Dipole moment mu (Debye): 1.6163
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1073.3422
Zero-point vibrational energy (Hartree): 0.182571
Internal energy at 0 K (Hartree): -387.075676
Internal energy at 298.15 K (Hartree): -387.067472
Enthalpy at 298.15 K (Hartree): -387.066528
Free energy at 298.15 K (Hartree): -387.107625
Heat capacity at 298.15 K (cal/mol K): 33.27
Atomization energy at 0 K (kcal/mol): -2029.1413403051
Atomization energy at 298.15 K (kcal/mol): -2042.6578841651
Atomization enthalpy at 298.15 K (kcal/mol): -2054.512784193
Atomization free energy at 298.15 K (kcal/mol): -1886.5637653971