Molecule SMILES: CC1CCC(C1)C1CC1
Rotational constants A, B, C (GHz): 3.83567, 0.87662, 0.75974
Dipole moment mu (Debye): 0.1239
Isotropic polarizability alpha (Bohr^3): 93.15
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3505
Electronic spatial extent r2 (Bohr^2): 1608.5534
Zero-point vibrational energy (Hartree): 0.230455
Internal energy at 0 K (Hartree): -352.366946
Internal energy at 298.15 K (Hartree): -352.357493
Enthalpy at 298.15 K (Hartree): -352.356549
Free energy at 298.15 K (Hartree): -352.402266
Heat capacity at 298.15 K (cal/mol K): 36.523
Atomization energy at 0 K (kcal/mol): -2347.90649967
Atomization energy at 298.15 K (kcal/mol): -2364.1941232741
Atomization enthalpy at 298.15 K (kcal/mol): -2378.421007322
Atomization free energy at 298.15 K (kcal/mol): -2180.9583577291