Molecule SMILES: COC1CC2C(C)C12
Rotational constants A, B, C (GHz): 3.44007, 1.62798, 1.39299
Dipole moment mu (Debye): 1.0792
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 997.2018
Zero-point vibrational energy (Hartree): 0.176752
Internal energy at 0 K (Hartree): -348.966039
Internal energy at 298.15 K (Hartree): -348.957693
Enthalpy at 298.15 K (Hartree): -348.956749
Free energy at 298.15 K (Hartree): -348.998675
Heat capacity at 298.15 K (cal/mol K): 31.264
Atomization energy at 0 K (kcal/mol): -1864.1911870201
Atomization energy at 298.15 K (kcal/mol): -1876.729444349
Atomization enthalpy at 298.15 K (kcal/mol): -1887.991975881
Atomization free energy at 298.15 K (kcal/mol): -1731.1718292