Molecule SMILES: CC1CC2CC2(C)C1C
Rotational constants A, B, C (GHz): 2.41923, 1.38861, 1.17153
Dipole moment mu (Debye): 0.2783
Isotropic polarizability alpha (Bohr^3): 91.58
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1243.3934
Zero-point vibrational energy (Hartree): 0.229402
Internal energy at 0 K (Hartree): -352.368026
Internal energy at 298.15 K (Hartree): -352.358466
Enthalpy at 298.15 K (Hartree): -352.357521
Free energy at 298.15 K (Hartree): -352.401645
Heat capacity at 298.15 K (cal/mol K): 38.118
Atomization energy at 0 K (kcal/mol): -2348.58420939
Atomization energy at 298.15 K (kcal/mol): -2364.8046895311
Atomization enthalpy at 298.15 K (kcal/mol): -2379.03094607
Atomization free energy at 298.15 K (kcal/mol): -2180.56867464