Molecule SMILES: CC1CC2CCCC2C1
Rotational constants A, B, C (GHz): 3.49773, 1.1143, 0.93926
Dipole moment mu (Debye): 0.2014
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3649
Electronic spatial extent r2 (Bohr^2): 1372.5688
Zero-point vibrational energy (Hartree): 0.232708
Internal energy at 0 K (Hartree): -352.399339
Internal energy at 298.15 K (Hartree): -352.39081
Enthalpy at 298.15 K (Hartree): -352.389866
Free energy at 298.15 K (Hartree): -352.432558
Heat capacity at 298.15 K (cal/mol K): 34.494
Atomization energy at 0 K (kcal/mol): -2368.233398707
Atomization energy at 298.15 K (kcal/mol): -2385.1008406271
Atomization enthalpy at 298.15 K (kcal/mol): -2399.327724675
Atomization free energy at 298.15 K (kcal/mol): -2199.966860357