Molecule SMILES: CCCC1C(C)C1(C)C
Rotational constants A, B, C (GHz): 2.51332, 0.85578, 0.79111
Dipole moment mu (Debye): 0.0534
Isotropic polarizability alpha (Bohr^3): 97.32
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1706.4146
Zero-point vibrational energy (Hartree): 0.249736
Internal energy at 0 K (Hartree): -353.56339
Internal energy at 298.15 K (Hartree): -353.551648
Enthalpy at 298.15 K (Hartree): -353.550704
Free energy at 298.15 K (Hartree): -353.60024
Heat capacity at 298.15 K (cal/mol K): 43.249
Atomization energy at 0 K (kcal/mol): -2470.8342577521
Atomization energy at 298.15 K (kcal/mol): -2487.4626187431
Atomization enthalpy at 298.15 K (kcal/mol): -2502.875494801
Atomization free energy at 298.15 K (kcal/mol): -2291.475242809