Molecule SMILES: CC1(C2CO2)C2CCC12
Rotational constants A, B, C (GHz): 3.3001, 1.23607, 1.11037
Dipole moment mu (Debye): 1.4816
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1191.5893
Zero-point vibrational energy (Hartree): 0.182384
Internal energy at 0 K (Hartree): -387.036701
Internal energy at 298.15 K (Hartree): -387.028166
Enthalpy at 298.15 K (Hartree): -387.027222
Free energy at 298.15 K (Hartree): -387.069685
Heat capacity at 298.15 K (cal/mol K): 33.235
Atomization energy at 0 K (kcal/mol): -2004.68417703
Atomization energy at 298.15 K (kcal/mol): -2017.9930154111
Atomization enthalpy at 298.15 K (kcal/mol): -2029.847915439
Atomization free energy at 298.15 K (kcal/mol): -1862.756073937