Molecule SMILES: CC12CCCCCC1O2
Rotational constants A, B, C (GHz): 2.38208, 1.50852, 1.12165
Dipole moment mu (Debye): 1.968
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1197.9797
Zero-point vibrational energy (Hartree): 0.207423
Internal energy at 0 K (Hartree): -388.301767
Internal energy at 298.15 K (Hartree): -388.293155
Enthalpy at 298.15 K (Hartree): -388.292211
Free energy at 298.15 K (Hartree): -388.334374
Heat capacity at 298.15 K (cal/mol K): 34.69
Atomization energy at 0 K (kcal/mol): -2170.67285771
Atomization energy at 298.15 K (kcal/mol): -2185.7104833861
Atomization enthalpy at 298.15 K (kcal/mol): -2198.751375424
Atomization free energy at 298.15 K (kcal/mol): -2015.1372219521