Molecule SMILES: CC12CC3(CC1)OCC23
Rotational constants A, B, C (GHz): 2.98945, 1.53981, 1.38353
Dipole moment mu (Debye): 2.0493
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1043.8423
Zero-point vibrational energy (Hartree): 0.183825
Internal energy at 0 K (Hartree): -386.989383
Internal energy at 298.15 K (Hartree): -386.981846
Enthalpy at 298.15 K (Hartree): -386.980902
Free energy at 298.15 K (Hartree): -387.020649
Heat capacity at 298.15 K (cal/mol K): 31.849
Atomization energy at 0 K (kcal/mol): -1974.991706168
Atomization energy at 298.15 K (kcal/mol): -1988.9267985311
Atomization enthalpy at 298.15 K (kcal/mol): -2000.781698559
Atomization free energy at 298.15 K (kcal/mol): -1831.9855426131