Molecule SMILES: CC1OCC2C3CC3C12
Rotational constants A, B, C (GHz): 2.56572, 1.80027, 1.41965
Dipole moment mu (Debye): 1.5154
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1014.5222
Zero-point vibrational energy (Hartree): 0.184858
Internal energy at 0 K (Hartree): -387.066871
Internal energy at 298.15 K (Hartree): -387.0593
Enthalpy at 298.15 K (Hartree): -387.058356
Free energy at 298.15 K (Hartree): -387.09849
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -2023.61612356
Atomization energy at 298.15 K (kcal/mol): -2037.529880617
Atomization enthalpy at 298.15 K (kcal/mol): -2049.384780645
Atomization free energy at 298.15 K (kcal/mol): -1880.831470682