Molecule SMILES: CC1CCC(C)C(C)C1
Rotational constants A, B, C (GHz): 2.19359, 1.2832, 0.97507
Dipole moment mu (Debye): 0.1463
Isotropic polarizability alpha (Bohr^3): 95.42
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3595
Electronic spatial extent r2 (Bohr^2): 1403.8861
Zero-point vibrational energy (Hartree): 0.253502
Internal energy at 0 K (Hartree): -353.595858
Internal energy at 298.15 K (Hartree): -353.585868
Enthalpy at 298.15 K (Hartree): -353.584924
Free energy at 298.15 K (Hartree): -353.62978
Heat capacity at 298.15 K (cal/mol K): 39.787
Atomization energy at 0 K (kcal/mol): -2491.2082199641
Atomization energy at 298.15 K (kcal/mol): -2508.9359767231
Atomization enthalpy at 298.15 K (kcal/mol): -2524.348852781
Atomization free energy at 298.15 K (kcal/mol): -2310.011858669