Molecule SMILES: CCC12CC(CO1)CO2
Rotational constants A, B, C (GHz): 3.08989, 1.44178, 1.32634
Dipole moment mu (Debye): 2.2041
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1084.4325
Zero-point vibrational energy (Hartree): 0.184264
Internal energy at 0 K (Hartree): -424.247161
Internal energy at 298.15 K (Hartree): -424.239163
Enthalpy at 298.15 K (Hartree): -424.238219
Free energy at 298.15 K (Hartree): -424.279533
Heat capacity at 298.15 K (cal/mol K): 31.838
Atomization energy at 0 K (kcal/mol): -2000.0738684071
Atomization energy at 298.15 K (kcal/mol): -2013.7190516121
Atomization enthalpy at 298.15 K (kcal/mol): -2025.5739516401
Atomization free energy at 298.15 K (kcal/mol): -1857.5057061341