Molecule SMILES: CCC1C2CCC1CC2
Rotational constants A, B, C (GHz): 2.64411, 1.2872, 1.2342
Dipole moment mu (Debye): 0.093
Isotropic polarizability alpha (Bohr^3): 90.75
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3572
Electronic spatial extent r2 (Bohr^2): 1228.5262
Zero-point vibrational energy (Hartree): 0.232974
Internal energy at 0 K (Hartree): -352.388952
Internal energy at 298.15 K (Hartree): -352.380488
Enthalpy at 298.15 K (Hartree): -352.379544
Free energy at 298.15 K (Hartree): -352.421866
Heat capacity at 298.15 K (cal/mol K): 34.361
Atomization energy at 0 K (kcal/mol): -2361.7154627241
Atomization energy at 298.15 K (kcal/mol): -2378.6236927291
Atomization enthalpy at 298.15 K (kcal/mol): -2392.850576777
Atomization free energy at 298.15 K (kcal/mol): -2193.2575341291