Molecule SMILES: CCC1CC2(C)OCC12
Rotational constants A, B, C (GHz): 3.15266, 1.1134, 0.96757
Dipole moment mu (Debye): 1.6896
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1352.7966
Zero-point vibrational energy (Hartree): 0.205123
Internal energy at 0 K (Hartree): -388.270889
Internal energy at 298.15 K (Hartree): -388.261482
Enthalpy at 298.15 K (Hartree): -388.260538
Free energy at 298.15 K (Hartree): -388.305215
Heat capacity at 298.15 K (cal/mol K): 35.902
Atomization energy at 0 K (kcal/mol): -2151.2966348081
Atomization energy at 298.15 K (kcal/mol): -2165.8353908291
Atomization enthalpy at 298.15 K (kcal/mol): -2178.876282867
Atomization free energy at 298.15 K (kcal/mol): -1996.839687021