Molecule SMILES: CC12CC1C1(CCO1)C2
Rotational constants A, B, C (GHz): 3.92835, 1.16588, 1.07437
Dipole moment mu (Debye): 1.7493
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1221.4214
Zero-point vibrational energy (Hartree): 0.182329
Internal energy at 0 K (Hartree): -387.052668
Internal energy at 298.15 K (Hartree): -387.044155
Enthalpy at 298.15 K (Hartree): -387.043211
Free energy at 298.15 K (Hartree): -387.086001
Heat capacity at 298.15 K (cal/mol K): 33.026
Atomization energy at 0 K (kcal/mol): -2014.703613233
Atomization energy at 298.15 K (kcal/mol): -2028.0262568121
Atomization enthalpy at 298.15 K (kcal/mol): -2039.88115684
Atomization free energy at 298.15 K (kcal/mol): -1872.9945107811