Molecule SMILES: C1CC23CCC(C2)OC13
Rotational constants A, B, C (GHz): 2.92983, 1.82075, 1.50536
Dipole moment mu (Debye): 1.5043
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 966.9491
Zero-point vibrational energy (Hartree): 0.186646
Internal energy at 0 K (Hartree): -387.085479
Internal energy at 298.15 K (Hartree): -387.078751
Enthalpy at 298.15 K (Hartree): -387.077807
Free energy at 298.15 K (Hartree): -387.116071
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -2035.2928110321
Atomization energy at 298.15 K (kcal/mol): -2049.7355581761
Atomization enthalpy at 298.15 K (kcal/mol): -2061.590458204
Atomization free energy at 298.15 K (kcal/mol): -1891.8637064111