Molecule SMILES: C1CC11C2CC1C2
Rotational constants A, B, C (GHz): 5.45396, 2.53958, 2.24172
Dipole moment mu (Debye): 0.047
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.1061
HOMO-LUMO gap (Hartree): 0.3706
Electronic spatial extent r2 (Bohr^2): 665.6695
Zero-point vibrational energy (Hartree): 0.150069
Internal energy at 0 K (Hartree): -272.510742
Internal energy at 298.15 K (Hartree): -272.504974
Enthalpy at 298.15 K (Hartree): -272.50403
Free energy at 298.15 K (Hartree): -272.539864
Heat capacity at 298.15 K (cal/mol K): 23.803
Atomization energy at 0 K (kcal/mol): -1619.354745472
Atomization energy at 298.15 K (kcal/mol): -1630.845062771
Atomization enthalpy at 298.15 K (kcal/mol): -1640.329233797
Atomization free energy at 298.15 K (kcal/mol): -1506.8844248751