Molecule SMILES: CC12CC1(O)C1CC2O1
Rotational constants A, B, C (GHz): 2.40406, 1.86665, 1.58336
Dipole moment mu (Debye): 2.3772
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 951.9225
Zero-point vibrational energy (Hartree): 0.159262
Internal energy at 0 K (Hartree): -422.97505
Internal energy at 298.15 K (Hartree): -422.967241
Enthalpy at 298.15 K (Hartree): -422.966297
Free energy at 298.15 K (Hartree): -423.006712
Heat capacity at 298.15 K (cal/mol K): 31.715
Atomization energy at 0 K (kcal/mol): -1829.6643868221
Atomization energy at 298.15 K (kcal/mol): -1841.65106374
Atomization enthalpy at 298.15 K (kcal/mol): -1852.319971758
Atomization free energy at 298.15 K (kcal/mol): -1700.021654931