Molecule SMILES: CC12CC3CCC(O1)C23
Rotational constants A, B, C (GHz): 3.16441, 1.66967, 1.35234
Dipole moment mu (Debye): 1.5959
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1028.3481
Zero-point vibrational energy (Hartree): 0.184448
Internal energy at 0 K (Hartree): -387.08654
Internal energy at 298.15 K (Hartree): -387.078899
Enthalpy at 298.15 K (Hartree): -387.077954
Free energy at 298.15 K (Hartree): -387.118645
Heat capacity at 298.15 K (cal/mol K): 30.947
Atomization energy at 0 K (kcal/mol): -2035.9585980811
Atomization energy at 298.15 K (kcal/mol): -2049.8284295081
Atomization enthalpy at 298.15 K (kcal/mol): -2061.682702027
Atomization free energy at 298.15 K (kcal/mol): -1893.4789145771