Molecule SMILES: CC(C)(C)C1C2CCC12
Rotational constants A, B, C (GHz): 2.69966, 1.18973, 1.18092
Dipole moment mu (Debye): 0.2224
Isotropic polarizability alpha (Bohr^3): 91.93
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1271.7787
Zero-point vibrational energy (Hartree): 0.228672
Internal energy at 0 K (Hartree): -352.32676
Internal energy at 298.15 K (Hartree): -352.317112
Enthalpy at 298.15 K (Hartree): -352.316168
Free energy at 298.15 K (Hartree): -352.360683
Heat capacity at 298.15 K (cal/mol K): 38.521
Atomization energy at 0 K (kcal/mol): -2322.689422996
Atomization energy at 298.15 K (kcal/mol): -2338.8546823451
Atomization enthalpy at 298.15 K (kcal/mol): -2353.081566393
Atomization free energy at 298.15 K (kcal/mol): -2154.8646509821