Molecule SMILES: CC1(CCCC1)C2CC2
Rotational constants A, B, C (GHz): 2.53973, 1.22949, 1.17111
Dipole moment mu (Debye): 0.1328
Isotropic polarizability alpha (Bohr^3): 91.29
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3442
Electronic spatial extent r2 (Bohr^2): 1268.8823
Zero-point vibrational energy (Hartree): 0.230709
Internal energy at 0 K (Hartree): -352.361832
Internal energy at 298.15 K (Hartree): -352.352505
Enthalpy at 298.15 K (Hartree): -352.351561
Free energy at 298.15 K (Hartree): -352.395987
Heat capacity at 298.15 K (cal/mol K): 36.751
Atomization energy at 0 K (kcal/mol): -2344.697418644
Atomization energy at 298.15 K (kcal/mol): -2361.0641083821
Atomization enthalpy at 298.15 K (kcal/mol): -2375.29099243
Atomization free energy at 298.15 K (kcal/mol): -2177.018228718