Molecule SMILES: C1CC23CCC(CO2)C13
Rotational constants A, B, C (GHz): 2.70182, 1.84503, 1.6549
Dipole moment mu (Debye): 1.5203
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 947.411
Zero-point vibrational energy (Hartree): 0.186542
Internal energy at 0 K (Hartree): -387.057025
Internal energy at 298.15 K (Hartree): -387.050301
Enthalpy at 298.15 K (Hartree): -387.049357
Free energy at 298.15 K (Hartree): -387.087592
Heat capacity at 298.15 K (cal/mol K): 29.339
Atomization energy at 0 K (kcal/mol): -2017.4376699461
Atomization energy at 298.15 K (kcal/mol): -2031.8829271261
Atomization enthalpy at 298.15 K (kcal/mol): -2043.737827154
Atomization free energy at 298.15 K (kcal/mol): -1873.9928776