Molecule SMILES: CC12CC3(C)C(C1)OC23
Rotational constants A, B, C (GHz): 2.83853, 1.64924, 1.40243
Dipole moment mu (Debye): 1.6202
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1039.3711
Zero-point vibrational energy (Hartree): 0.183089
Internal energy at 0 K (Hartree): -387.06393
Internal energy at 298.15 K (Hartree): -387.056039
Enthalpy at 298.15 K (Hartree): -387.055095
Free energy at 298.15 K (Hartree): -387.095574
Heat capacity at 298.15 K (cal/mol K): 32.487
Atomization energy at 0 K (kcal/mol): -2021.7706195911
Atomization energy at 298.15 K (kcal/mol): -2035.4835737681
Atomization enthalpy at 298.15 K (kcal/mol): -2047.338473796
Atomization free energy at 298.15 K (kcal/mol): -1879.0016544381