Molecule SMILES: C1OC2C3CC(C3)CC12
Rotational constants A, B, C (GHz): 2.94323, 1.73016, 1.45349
Dipole moment mu (Debye): 1.8058
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 985.2731
Zero-point vibrational energy (Hartree): 0.186654
Internal energy at 0 K (Hartree): -387.073223
Internal energy at 298.15 K (Hartree): -387.066314
Enthalpy at 298.15 K (Hartree): -387.06537
Free energy at 298.15 K (Hartree): -387.104336
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -2027.602060728
Atomization energy at 298.15 K (kcal/mol): -2041.931228743
Atomization enthalpy at 298.15 K (kcal/mol): -2053.786128771
Atomization free energy at 298.15 K (kcal/mol): -1884.4998882961