Molecule SMILES: CC1OCC2(C)CC12
Rotational constants A, B, C (GHz): 4.03057, 1.68222, 1.42542
Dipole moment mu (Debye): 1.4852
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 964.1023
Zero-point vibrational energy (Hartree): 0.177367
Internal energy at 0 K (Hartree): -349.011212
Internal energy at 298.15 K (Hartree): -349.003272
Enthalpy at 298.15 K (Hartree): -349.002327
Free energy at 298.15 K (Hartree): -349.042872
Heat capacity at 298.15 K (cal/mol K): 30.977
Atomization energy at 0 K (kcal/mol): -1892.537651077
Atomization energy at 298.15 K (kcal/mol): -1905.33067706
Atomization enthalpy at 298.15 K (kcal/mol): -1916.592581083
Atomization free energy at 298.15 K (kcal/mol): -1758.905844473