Molecule SMILES: C1CC11COC2CCC12
Rotational constants A, B, C (GHz): 2.94972, 1.53578, 1.23381
Dipole moment mu (Debye): 1.4075
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1088.7137
Zero-point vibrational energy (Hartree): 0.18453
Internal energy at 0 K (Hartree): -387.071282
Internal energy at 298.15 K (Hartree): -387.06355
Enthalpy at 298.15 K (Hartree): -387.062606
Free energy at 298.15 K (Hartree): -387.103701
Heat capacity at 298.15 K (cal/mol K): 31.074
Atomization energy at 0 K (kcal/mol): -2026.384065759
Atomization energy at 298.15 K (kcal/mol): -2040.1967938671
Atomization enthalpy at 298.15 K (kcal/mol): -2052.051693895
Atomization free energy at 298.15 K (kcal/mol): -1884.101420081