Molecule SMILES: CCC(C)C1CC1
Rotational constants A, B, C (GHz): 4.5769, 1.57102, 1.28598
Dipole moment mu (Debye): 0.0772
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3627
Electronic spatial extent r2 (Bohr^2): 1015.7505
Zero-point vibrational energy (Hartree): 0.194089
Internal energy at 0 K (Hartree): -274.982348
Internal energy at 298.15 K (Hartree): -274.973751
Enthalpy at 298.15 K (Hartree): -274.972807
Free energy at 298.15 K (Hartree): -275.015131
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1914.606515098
Atomization energy at 298.15 K (kcal/mol): -1927.875820412
Atomization enthalpy at 298.15 K (kcal/mol): -1939.731975458
Atomization free energy at 298.15 K (kcal/mol): -1777.691581406