Molecule SMILES: CC12CC1(CCO)CC2
Rotational constants A, B, C (GHz): 3.07584, 0.92079, 0.8222
Dipole moment mu (Debye): 1.0676
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1511.9286
Zero-point vibrational energy (Hartree): 0.204812
Internal energy at 0 K (Hartree): -388.266707
Internal energy at 298.15 K (Hartree): -388.256728
Enthalpy at 298.15 K (Hartree): -388.255784
Free energy at 298.15 K (Hartree): -388.301749
Heat capacity at 298.15 K (cal/mol K): 37.341
Atomization energy at 0 K (kcal/mol): -2148.6723921701
Atomization energy at 298.15 K (kcal/mol): -2162.8522130431
Atomization enthalpy at 298.15 K (kcal/mol): -2175.893105081
Atomization free energy at 298.15 K (kcal/mol): -1994.664740827