Molecule SMILES: C1CC11OC2CC3C2C13
Rotational constants A, B, C (GHz): 3.49004, 1.58217, 1.49042
Dipole moment mu (Debye): 1.4788
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 965.6938
Zero-point vibrational energy (Hartree): 0.161078
Internal energy at 0 K (Hartree): -385.845219
Internal energy at 298.15 K (Hartree): -385.838447
Enthalpy at 298.15 K (Hartree): -385.837503
Free energy at 298.15 K (Hartree): -385.876119
Heat capacity at 298.15 K (cal/mol K): 28.718
Atomization energy at 0 K (kcal/mol): -1884.870118606
Atomization energy at 298.15 K (kcal/mol): -1897.508149866
Atomization enthalpy at 298.15 K (kcal/mol): -1908.177057884
Atomization free energy at 298.15 K (kcal/mol): -1755.005248529