Molecule SMILES: CCC1CC(CC)C1
Rotational constants A, B, C (GHz): 5.885, 0.87533, 0.82505
Dipole moment mu (Debye): 0.076
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3656
Electronic spatial extent r2 (Bohr^2): 1519.2786
Zero-point vibrational energy (Hartree): 0.223179
Internal energy at 0 K (Hartree): -314.276853
Internal energy at 298.15 K (Hartree): -314.267264
Enthalpy at 298.15 K (Hartree): -314.266319
Free energy at 298.15 K (Hartree): -314.311385
Heat capacity at 298.15 K (cal/mol K): 35.627
Atomization energy at 0 K (kcal/mol): -2195.220382281
Atomization energy at 298.15 K (kcal/mol): -2210.5334844081
Atomization enthalpy at 298.15 K (kcal/mol): -2224.167372451
Atomization free energy at 298.15 K (kcal/mol): -2036.904881653