Molecule SMILES: C1CC23CCCC(O2)C13
Rotational constants A, B, C (GHz): 3.11588, 1.69561, 1.4227
Dipole moment mu (Debye): 1.6361
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1002.9424
Zero-point vibrational energy (Hartree): 0.185806
Internal energy at 0 K (Hartree): -387.068857
Internal energy at 298.15 K (Hartree): -387.061829
Enthalpy at 298.15 K (Hartree): -387.060885
Free energy at 298.15 K (Hartree): -387.099743
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -2024.862356434
Atomization energy at 298.15 K (kcal/mol): -2039.1168508781
Atomization enthalpy at 298.15 K (kcal/mol): -2050.971750906
Atomization free energy at 298.15 K (kcal/mol): -1881.6177394591