Molecule SMILES: C1C2C3CC4CC13C2O4
Rotational constants A, B, C (GHz): 3.12173, 1.95772, 1.91143
Dipole moment mu (Debye): 1.4371
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 846.5551
Zero-point vibrational energy (Hartree): 0.163548
Internal energy at 0 K (Hartree): -385.826182
Internal energy at 298.15 K (Hartree): -385.820415
Enthalpy at 298.15 K (Hartree): -385.81947
Free energy at 298.15 K (Hartree): -385.855796
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1872.9242297731
Atomization energy at 298.15 K (kcal/mol): -1886.1929075781
Atomization enthalpy at 298.15 K (kcal/mol): -1896.861188087
Atomization free energy at 298.15 K (kcal/mol): -1742.2523831221