Molecule SMILES: CCCC1CCC1(C)C
Rotational constants A, B, C (GHz): 2.77045, 0.85045, 0.78377
Dipole moment mu (Debye): 0.058
Isotropic polarizability alpha (Bohr^3): 96.46
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3543
Electronic spatial extent r2 (Bohr^2): 1693.3417
Zero-point vibrational energy (Hartree): 0.250816
Internal energy at 0 K (Hartree): -353.565957
Internal energy at 298.15 K (Hartree): -353.554993
Enthalpy at 298.15 K (Hartree): -353.554049
Free energy at 298.15 K (Hartree): -353.601855
Heat capacity at 298.15 K (cal/mol K): 41.554
Atomization energy at 0 K (kcal/mol): -2472.4450733551
Atomization energy at 298.15 K (kcal/mol): -2489.5616363481
Atomization enthalpy at 298.15 K (kcal/mol): -2504.974512406
Atomization free energy at 298.15 K (kcal/mol): -2292.4886698441