Molecule SMILES: CCC1CC(O)C11CC1
Rotational constants A, B, C (GHz): 2.41989, 1.19838, 0.92433
Dipole moment mu (Debye): 1.5571
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1376.6444
Zero-point vibrational energy (Hartree): 0.204885
Internal energy at 0 K (Hartree): -388.271194
Internal energy at 298.15 K (Hartree): -388.261446
Enthalpy at 298.15 K (Hartree): -388.260502
Free energy at 298.15 K (Hartree): -388.305797
Heat capacity at 298.15 K (cal/mol K): 37.27
Atomization energy at 0 K (kcal/mol): -2151.488025053
Atomization energy at 298.15 K (kcal/mol): -2165.8128005051
Atomization enthalpy at 298.15 K (kcal/mol): -2178.853692543
Atomization free energy at 298.15 K (kcal/mol): -1997.204897259