Molecule SMILES: CC1C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.41089, 2.33058, 2.07681
Dipole moment mu (Debye): 1.6964
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 763.4246
Zero-point vibrational energy (Hartree): 0.155445
Internal energy at 0 K (Hartree): -347.757902
Internal energy at 298.15 K (Hartree): -347.751479
Enthalpy at 298.15 K (Hartree): -347.750535
Free energy at 298.15 K (Hartree): -347.788097
Heat capacity at 298.15 K (cal/mol K): 26.167
Atomization energy at 0 K (kcal/mol): -1733.9259662011
Atomization energy at 298.15 K (kcal/mol): -1745.8938178491
Atomization enthalpy at 298.15 K (kcal/mol): -1755.970357371
Atomization free energy at 298.15 K (kcal/mol): -1612.7458206841