Molecule SMILES: CCC(C)C1CC(C)C1
Rotational constants A, B, C (GHz): 3.32141, 0.77758, 0.68751
Dipole moment mu (Debye): 0.1325
Isotropic polarizability alpha (Bohr^3): 97.01
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3622
Electronic spatial extent r2 (Bohr^2): 1813.5706
Zero-point vibrational energy (Hartree): 0.251014
Internal energy at 0 K (Hartree): -353.56528
Internal energy at 298.15 K (Hartree): -353.554287
Enthalpy at 298.15 K (Hartree): -353.553343
Free energy at 298.15 K (Hartree): -353.601574
Heat capacity at 298.15 K (cal/mol K): 41.243
Atomization energy at 0 K (kcal/mol): -2472.020249762
Atomization energy at 298.15 K (kcal/mol): -2489.1186149941
Atomization enthalpy at 298.15 K (kcal/mol): -2504.531491052
Atomization free energy at 298.15 K (kcal/mol): -2292.3123398151