Molecule SMILES: CCC(C)(C)C1CCC1
Rotational constants A, B, C (GHz): 2.81715, 1.00527, 0.9149
Dipole moment mu (Debye): 0.0744
Isotropic polarizability alpha (Bohr^3): 95.63
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3547
Electronic spatial extent r2 (Bohr^2): 1492.5418
Zero-point vibrational energy (Hartree): 0.251219
Internal energy at 0 K (Hartree): -353.557697
Internal energy at 298.15 K (Hartree): -353.546924
Enthalpy at 298.15 K (Hartree): -353.54598
Free energy at 298.15 K (Hartree): -353.593115
Heat capacity at 298.15 K (cal/mol K): 41.449
Atomization energy at 0 K (kcal/mol): -2467.2618490151
Atomization energy at 298.15 K (kcal/mol): -2484.4982662271
Atomization enthalpy at 298.15 K (kcal/mol): -2499.911142285
Atomization free energy at 298.15 K (kcal/mol): -2287.0042411841