Molecule SMILES: CCCC1CC2(C)CC12
Rotational constants A, B, C (GHz): 4.53302, 0.74883, 0.708
Dipole moment mu (Debye): 0.3104
Isotropic polarizability alpha (Bohr^3): 93.95
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1755.7901
Zero-point vibrational energy (Hartree): 0.228396
Internal energy at 0 K (Hartree): -352.342602
Internal energy at 298.15 K (Hartree): -352.332535
Enthalpy at 298.15 K (Hartree): -352.331591
Free energy at 298.15 K (Hartree): -352.377684
Heat capacity at 298.15 K (cal/mol K): 38.29
Atomization energy at 0 K (kcal/mol): -2332.630420574
Atomization energy at 298.15 K (kcal/mol): -2348.5327536521
Atomization enthalpy at 298.15 K (kcal/mol): -2362.7596377
Atomization free energy at 298.15 K (kcal/mol): -2165.532931491