Molecule SMILES: C1C2OCC3CC(C3)C12
Rotational constants A, B, C (GHz): 2.59075, 1.90105, 1.43213
Dipole moment mu (Debye): 1.2169
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 990.1807
Zero-point vibrational energy (Hartree): 0.185943
Internal energy at 0 K (Hartree): -387.063251
Internal energy at 298.15 K (Hartree): -387.056216
Enthalpy at 298.15 K (Hartree): -387.055271
Free energy at 298.15 K (Hartree): -387.094173
Heat capacity at 298.15 K (cal/mol K): 29.998
Atomization energy at 0 K (kcal/mol): -2021.34454098
Atomization energy at 298.15 K (kcal/mol): -2035.594642861
Atomization enthalpy at 298.15 K (kcal/mol): -2047.44891538
Atomization free energy at 298.15 K (kcal/mol): -1878.122514329