Molecule SMILES: C1CC23CC(CO2)C13
Rotational constants A, B, C (GHz): 3.80163, 2.25881, 2.16008
Dipole moment mu (Debye): 1.4941
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 745.6092
Zero-point vibrational energy (Hartree): 0.156129
Internal energy at 0 K (Hartree): -347.713955
Internal energy at 298.15 K (Hartree): -347.708032
Enthalpy at 298.15 K (Hartree): -347.707087
Free energy at 298.15 K (Hartree): -347.743439
Heat capacity at 298.15 K (cal/mol K): 25.587
Atomization energy at 0 K (kcal/mol): -1706.348828178
Atomization energy at 298.15 K (kcal/mol): -1718.6304343261
Atomization enthalpy at 298.15 K (kcal/mol): -1728.706346339
Atomization free energy at 298.15 K (kcal/mol): -1584.7225237621