Molecule SMILES: CC1CC2OC3(C)C2C13
Rotational constants A, B, C (GHz): 2.66015, 1.67074, 1.39852
Dipole moment mu (Debye): 1.5677
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1047.1192
Zero-point vibrational energy (Hartree): 0.183218
Internal energy at 0 K (Hartree): -387.073211
Internal energy at 298.15 K (Hartree): -387.065141
Enthalpy at 298.15 K (Hartree): -387.064197
Free energy at 298.15 K (Hartree): -387.105267
Heat capacity at 298.15 K (cal/mol K): 32.559
Atomization energy at 0 K (kcal/mol): -2027.5945306201
Atomization energy at 298.15 K (kcal/mol): -2041.195160686
Atomization enthalpy at 298.15 K (kcal/mol): -2053.050060714
Atomization free energy at 298.15 K (kcal/mol): -1885.0840991751