Molecule SMILES: C1CC11COC2CC1C2
Rotational constants A, B, C (GHz): 2.99353, 1.56186, 1.37643
Dipole moment mu (Debye): 1.3705
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1036.2319
Zero-point vibrational energy (Hartree): 0.185118
Internal energy at 0 K (Hartree): -387.062111
Internal energy at 298.15 K (Hartree): -387.054806
Enthalpy at 298.15 K (Hartree): -387.053862
Free energy at 298.15 K (Hartree): -387.093438
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -2020.6291807201
Atomization energy at 298.15 K (kcal/mol): -2034.709855171
Atomization enthalpy at 298.15 K (kcal/mol): -2046.564755199
Atomization free energy at 298.15 K (kcal/mol): -1877.661295214