Molecule SMILES: CC1C(C)C11CC(C)C1
Rotational constants A, B, C (GHz): 2.84282, 1.00806, 0.93293
Dipole moment mu (Debye): 0.1028
Isotropic polarizability alpha (Bohr^3): 94.18
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1468.6279
Zero-point vibrational energy (Hartree): 0.227473
Internal energy at 0 K (Hartree): -352.345858
Internal energy at 298.15 K (Hartree): -352.335419
Enthalpy at 298.15 K (Hartree): -352.334475
Free energy at 298.15 K (Hartree): -352.381226
Heat capacity at 298.15 K (cal/mol K): 39.353
Atomization energy at 0 K (kcal/mol): -2334.6735898781
Atomization energy at 298.15 K (kcal/mol): -2350.3424896081
Atomization enthalpy at 298.15 K (kcal/mol): -2364.569373656
Atomization free energy at 298.15 K (kcal/mol): -2167.7555683691