Molecule SMILES: C1CC11CC=C2CCC12
Rotational constants A, B, C (GHz): 2.96695, 1.53123, 1.16242
Dipole moment mu (Debye): 0.4038
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1121.328
Zero-point vibrational energy (Hartree): 0.184306
Internal energy at 0 K (Hartree): -349.925404
Internal energy at 298.15 K (Hartree): -349.917737
Enthalpy at 298.15 K (Hartree): -349.916793
Free energy at 298.15 K (Hartree): -349.957322
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -2071.5201606201
Atomization energy at 298.15 K (kcal/mol): -2085.3743043221
Atomization enthalpy at 298.15 K (kcal/mol): -2097.22920435
Atomization free energy at 298.15 K (kcal/mol): -1929.179156605