Molecule SMILES: C1CC11C2CC1OCC2
Rotational constants A, B, C (GHz): 2.65482, 1.6044, 1.53968
Dipole moment mu (Debye): 1.433
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1012.9184
Zero-point vibrational energy (Hartree): 0.185122
Internal energy at 0 K (Hartree): -387.060858
Internal energy at 298.15 K (Hartree): -387.053394
Enthalpy at 298.15 K (Hartree): -387.05245
Free energy at 298.15 K (Hartree): -387.092313
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -2019.8429119431
Atomization energy at 298.15 K (kcal/mol): -2033.8238124631
Atomization enthalpy at 298.15 K (kcal/mol): -2045.678712491
Atomization free energy at 298.15 K (kcal/mol): -1876.9553475891