Molecule SMILES: CC1C2COC1C21CC1
Rotational constants A, B, C (GHz): 3.12054, 1.46701, 1.27535
Dipole moment mu (Debye): 1.5956
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1091.0079
Zero-point vibrational energy (Hartree): 0.183724
Internal energy at 0 K (Hartree): -387.052262
Internal energy at 298.15 K (Hartree): -387.044342
Enthalpy at 298.15 K (Hartree): -387.043398
Free energy at 298.15 K (Hartree): -387.0842
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -2014.448844579
Atomization energy at 298.15 K (kcal/mol): -2028.143600995
Atomization enthalpy at 298.15 K (kcal/mol): -2039.998501023
Atomization free energy at 298.15 K (kcal/mol): -1871.8643670721