Molecule SMILES: CC12CC3OCC1C23
Rotational constants A, B, C (GHz): 4.21159, 2.01331, 1.74489
Dipole moment mu (Debye): 1.7531
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 816.0808
Zero-point vibrational energy (Hartree): 0.15555
Internal energy at 0 K (Hartree): -347.781856
Internal energy at 298.15 K (Hartree): -347.77525
Enthalpy at 298.15 K (Hartree): -347.774306
Free energy at 298.15 K (Hartree): -347.812151
Heat capacity at 298.15 K (cal/mol K): 26.785
Atomization energy at 0 K (kcal/mol): -1748.957316787
Atomization energy at 298.15 K (kcal/mol): -1760.8103342881
Atomization enthalpy at 298.15 K (kcal/mol): -1770.88687381
Atomization free energy at 298.15 K (kcal/mol): -1627.83992217