Molecule SMILES: CCC1CC11CCC1C
Rotational constants A, B, C (GHz): 2.75437, 0.99821, 0.90883
Dipole moment mu (Debye): 0.1267
Isotropic polarizability alpha (Bohr^3): 93.8
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3445
Electronic spatial extent r2 (Bohr^2): 1491.3634
Zero-point vibrational energy (Hartree): 0.228216
Internal energy at 0 K (Hartree): -352.34431
Internal energy at 298.15 K (Hartree): -352.33418
Enthalpy at 298.15 K (Hartree): -352.333236
Free energy at 298.15 K (Hartree): -352.379438
Heat capacity at 298.15 K (cal/mol K): 38.523
Atomization energy at 0 K (kcal/mol): -2333.7022059461
Atomization energy at 298.15 K (kcal/mol): -2349.5650059571
Atomization enthalpy at 298.15 K (kcal/mol): -2363.791890005
Atomization free energy at 298.15 K (kcal/mol): -2166.6335822771