Molecule SMILES: C1CC23CCC(OC2)C13
Rotational constants A, B, C (GHz): 2.73484, 1.80899, 1.64148
Dipole moment mu (Debye): 1.7046
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 949.9549
Zero-point vibrational energy (Hartree): 0.186796
Internal energy at 0 K (Hartree): -387.059277
Internal energy at 298.15 K (Hartree): -387.052556
Enthalpy at 298.15 K (Hartree): -387.051612
Free energy at 298.15 K (Hartree): -387.089867
Heat capacity at 298.15 K (cal/mol K): 29.216
Atomization energy at 0 K (kcal/mol): -2018.8508202141
Atomization energy at 298.15 K (kcal/mol): -2033.2979599211
Atomization enthalpy at 298.15 K (kcal/mol): -2045.152859949
Atomization free energy at 298.15 K (kcal/mol): -1875.4204605751