Molecule SMILES: C1CC23CCC(O2)C3O1
Rotational constants A, B, C (GHz): 3.44782, 1.6942, 1.45815
Dipole moment mu (Debye): 1.8469
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 950.5103
Zero-point vibrational energy (Hartree): 0.162296
Internal energy at 0 K (Hartree): -423.004961
Internal energy at 298.15 K (Hartree): -422.998272
Enthalpy at 298.15 K (Hartree): -422.997328
Free energy at 298.15 K (Hartree): -423.035687
Heat capacity at 298.15 K (cal/mol K): 27.992
Atomization energy at 0 K (kcal/mol): -1848.4338085211
Atomization energy at 298.15 K (kcal/mol): -1861.1232955191
Atomization enthalpy at 298.15 K (kcal/mol): -1871.792203537
Atomization free energy at 298.15 K (kcal/mol): -1718.2037282061