Molecule SMILES: CCC1C2CC1CCC2
Rotational constants A, B, C (GHz): 3.01024, 1.15513, 1.06128
Dipole moment mu (Debye): 0.0622
Isotropic polarizability alpha (Bohr^3): 91.66
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.351
Electronic spatial extent r2 (Bohr^2): 1320.3042
Zero-point vibrational energy (Hartree): 0.232278
Internal energy at 0 K (Hartree): -352.365836
Internal energy at 298.15 K (Hartree): -352.357198
Enthalpy at 298.15 K (Hartree): -352.356254
Free energy at 298.15 K (Hartree): -352.398832
Heat capacity at 298.15 K (cal/mol K): 34.885
Atomization energy at 0 K (kcal/mol): -2347.20996468
Atomization energy at 298.15 K (kcal/mol): -2364.0090081191
Atomization enthalpy at 298.15 K (kcal/mol): -2378.235892167
Atomization free energy at 298.15 K (kcal/mol): -2178.8034918231