Molecule SMILES: CC1CCC1
Rotational constants A, B, C (GHz): 9.63416, 4.10254, 3.28665
Dipole moment mu (Debye): 0.095
Isotropic polarizability alpha (Bohr^3): 52.94
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3823
Electronic spatial extent r2 (Bohr^2): 455.0215
Zero-point vibrational energy (Hartree): 0.138424
Internal energy at 0 K (Hartree): -196.407957
Internal energy at 298.15 K (Hartree): -196.40245
Enthalpy at 298.15 K (Hartree): -196.401505
Free energy at 298.15 K (Hartree): -196.436159
Heat capacity at 298.15 K (cal/mol K): 20.299
Atomization energy at 0 K (kcal/mol): -1362.552334803
Atomization energy at 298.15 K (kcal/mol): -1372.428071445
Atomization enthalpy at 298.15 K (kcal/mol): -1380.72687797
Atomization free energy at 298.15 K (kcal/mol): -1267.758942736