Molecule SMILES: CC1CC23CCC(O2)C13
Rotational constants A, B, C (GHz): 3.47054, 1.52184, 1.33342
Dipole moment mu (Debye): 1.6073
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1049.5539
Zero-point vibrational energy (Hartree): 0.184322
Internal energy at 0 K (Hartree): -387.042738
Internal energy at 298.15 K (Hartree): -387.03526
Enthalpy at 298.15 K (Hartree): -387.034316
Free energy at 298.15 K (Hartree): -387.074106
Heat capacity at 298.15 K (cal/mol K): 31.179
Atomization energy at 0 K (kcal/mol): -2008.472448863
Atomization energy at 298.15 K (kcal/mol): -2022.4445642571
Atomization enthalpy at 298.15 K (kcal/mol): -2034.299464285
Atomization free energy at 298.15 K (kcal/mol): -1865.530291226