Molecule SMILES: CCC1CC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.60895, 1.29508, 1.01398
Dipole moment mu (Debye): 2.7565
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1258.8314
Zero-point vibrational energy (Hartree): 0.182029
Internal energy at 0 K (Hartree): -387.090392
Internal energy at 298.15 K (Hartree): -387.081554
Enthalpy at 298.15 K (Hartree): -387.08061
Free energy at 298.15 K (Hartree): -387.124497
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -2038.3757627491
Atomization energy at 298.15 K (kcal/mol): -2051.4944659031
Atomization enthalpy at 298.15 K (kcal/mol): -2063.349365931
Atomization free energy at 298.15 K (kcal/mol): -1897.1510972451