Molecule SMILES: CC1CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.51152, 2.18803, 1.8518
Dipole moment mu (Debye): 1.6869
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 799.8091
Zero-point vibrational energy (Hartree): 0.154415
Internal energy at 0 K (Hartree): -347.742646
Internal energy at 298.15 K (Hartree): -347.735891
Enthalpy at 298.15 K (Hartree): -347.734947
Free energy at 298.15 K (Hartree): -347.773169
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1724.352688897
Atomization energy at 298.15 K (kcal/mol): -1736.112207557
Atomization enthalpy at 298.15 K (kcal/mol): -1746.188747079
Atomization free energy at 298.15 K (kcal/mol): -1603.3783663321