Molecule SMILES: CCC(CC)C1CC1
Rotational constants A, B, C (GHz): 2.53493, 1.41594, 1.03903
Dipole moment mu (Debye): 0.0547
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3523
Electronic spatial extent r2 (Bohr^2): 1265.4459
Zero-point vibrational energy (Hartree): 0.222683
Internal energy at 0 K (Hartree): -314.267838
Internal energy at 298.15 K (Hartree): -314.257927
Enthalpy at 298.15 K (Hartree): -314.256983
Free energy at 298.15 K (Hartree): -314.302754
Heat capacity at 298.15 K (cal/mol K): 36.631
Atomization energy at 0 K (kcal/mol): -2189.563388646
Atomization energy at 298.15 K (kcal/mol): -2204.6744328751
Atomization enthalpy at 298.15 K (kcal/mol): -2218.308948427
Atomization free energy at 298.15 K (kcal/mol): -2031.488851474