Molecule SMILES: CC1(C)OCC2CC1C2
Rotational constants A, B, C (GHz): 2.54431, 1.56231, 1.51543
Dipole moment mu (Debye): 1.2224
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1063.0882
Zero-point vibrational energy (Hartree): 0.206854
Internal energy at 0 K (Hartree): -388.291057
Internal energy at 298.15 K (Hartree): -388.282601
Enthalpy at 298.15 K (Hartree): -388.281657
Free energy at 298.15 K (Hartree): -388.323327
Heat capacity at 298.15 K (cal/mol K): 34.667
Atomization energy at 0 K (kcal/mol): -2163.9522363201
Atomization energy at 298.15 K (kcal/mol): -2179.0877534
Atomization enthalpy at 298.15 K (kcal/mol): -2192.128645438
Atomization free energy at 298.15 K (kcal/mol): -2008.205130029