Molecule SMILES: C1CC11C2CC1CCC2
Rotational constants A, B, C (GHz): 2.71806, 1.47663, 1.4752
Dipole moment mu (Debye): 0.1562
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3463
Electronic spatial extent r2 (Bohr^2): 1078.0538
Zero-point vibrational energy (Hartree): 0.209326
Internal energy at 0 K (Hartree): -351.144071
Internal energy at 298.15 K (Hartree): -351.136404
Enthalpy at 298.15 K (Hartree): -351.13546
Free energy at 298.15 K (Hartree): -351.175672
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -2208.393051209
Atomization energy at 298.15 K (kcal/mol): -2224.0243003991
Atomization enthalpy at 298.15 K (kcal/mol): -2237.065192437
Atomization free energy at 298.15 K (kcal/mol): -2052.4821650691