Molecule SMILES: CC12CCC(CO1)CO2
Rotational constants A, B, C (GHz): 2.55896, 1.68694, 1.67214
Dipole moment mu (Debye): 1.9962
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 983.5333
Zero-point vibrational energy (Hartree): 0.184725
Internal energy at 0 K (Hartree): -424.252894
Internal energy at 298.15 K (Hartree): -424.244953
Enthalpy at 298.15 K (Hartree): -424.244009
Free energy at 298.15 K (Hartree): -424.285461
Heat capacity at 298.15 K (cal/mol K): 31.646
Atomization energy at 0 K (kcal/mol): -2003.6713775041
Atomization energy at 298.15 K (kcal/mol): -2017.3523287221
Atomization enthalpy at 298.15 K (kcal/mol): -2029.20722875
Atomization free energy at 298.15 K (kcal/mol): -1861.2255794861