Molecule SMILES: CC1CC2C3CC2C3C1
Rotational constants A, B, C (GHz): 3.91202, 1.27419, 1.12539
Dipole moment mu (Debye): 0.1907
Isotropic polarizability alpha (Bohr^3): 89.5
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3656
Electronic spatial extent r2 (Bohr^2): 1189.6637
Zero-point vibrational energy (Hartree): 0.209147
Internal energy at 0 K (Hartree): -351.131634
Internal energy at 298.15 K (Hartree): -351.124075
Enthalpy at 298.15 K (Hartree): -351.12313
Free energy at 298.15 K (Hartree): -351.1632
Heat capacity at 298.15 K (cal/mol K): 31.792
Atomization energy at 0 K (kcal/mol): -2200.5887217761
Atomization energy at 298.15 K (kcal/mol): -2216.2877419381
Atomization enthalpy at 298.15 K (kcal/mol): -2229.328006467
Atomization free energy at 298.15 K (kcal/mol): -2044.6558728211