Molecule SMILES: CCC1CC1C(C)(C)C
Rotational constants A, B, C (GHz): 2.74893, 0.93019, 0.86178
Dipole moment mu (Debye): 0.0574
Isotropic polarizability alpha (Bohr^3): 96.59
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1582.8479
Zero-point vibrational energy (Hartree): 0.250091
Internal energy at 0 K (Hartree): -353.555599
Internal energy at 298.15 K (Hartree): -353.544312
Enthalpy at 298.15 K (Hartree): -353.543367
Free energy at 298.15 K (Hartree): -353.591848
Heat capacity at 298.15 K (cal/mol K): 42.999
Atomization energy at 0 K (kcal/mol): -2465.945335133
Atomization energy at 298.15 K (kcal/mol): -2482.8592127191
Atomization enthalpy at 298.15 K (kcal/mol): -2498.271461268
Atomization free energy at 298.15 K (kcal/mol): -2286.2091872811