Molecule SMILES: CC1(C)C2CCC1CC2
Rotational constants A, B, C (GHz): 2.15369, 1.86704, 1.49702
Dipole moment mu (Debye): 0.0326
Isotropic polarizability alpha (Bohr^3): 90.19
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3503
Electronic spatial extent r2 (Bohr^2): 1075.4781
Zero-point vibrational energy (Hartree): 0.232471
Internal energy at 0 K (Hartree): -352.386642
Internal energy at 298.15 K (Hartree): -352.378263
Enthalpy at 298.15 K (Hartree): -352.377319
Free energy at 298.15 K (Hartree): -352.418664
Heat capacity at 298.15 K (cal/mol K): 35.314
Atomization energy at 0 K (kcal/mol): -2360.265916934
Atomization energy at 298.15 K (kcal/mol): -2377.2274852041
Atomization enthalpy at 298.15 K (kcal/mol): -2391.454369252
Atomization free energy at 298.15 K (kcal/mol): -2191.248250311