Molecule SMILES: CC1CC2(CC2)CC1C
Rotational constants A, B, C (GHz): 2.71986, 1.21921, 1.03294
Dipole moment mu (Debye): 0.2574
Isotropic polarizability alpha (Bohr^3): 92.15
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1323.563
Zero-point vibrational energy (Hartree): 0.229699
Internal energy at 0 K (Hartree): -352.367787
Internal energy at 298.15 K (Hartree): -352.358302
Enthalpy at 298.15 K (Hartree): -352.357358
Free energy at 298.15 K (Hartree): -352.401982
Heat capacity at 298.15 K (cal/mol K): 37.537
Atomization energy at 0 K (kcal/mol): -2348.4342347391
Atomization energy at 298.15 K (kcal/mol): -2364.7017780551
Atomization enthalpy at 298.15 K (kcal/mol): -2378.928662103
Atomization free energy at 298.15 K (kcal/mol): -2180.780145173