Molecule SMILES: CC1CC1C1(C)CC1C
Rotational constants A, B, C (GHz): 2.34306, 1.14661, 1.09204
Dipole moment mu (Debye): 0.1349
Isotropic polarizability alpha (Bohr^3): 92.93
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1353.8832
Zero-point vibrational energy (Hartree): 0.227792
Internal energy at 0 K (Hartree): -352.336503
Internal energy at 298.15 K (Hartree): -352.3262
Enthalpy at 298.15 K (Hartree): -352.325256
Free energy at 298.15 K (Hartree): -352.371502
Heat capacity at 298.15 K (cal/mol K): 39.774
Atomization energy at 0 K (kcal/mol): -2328.803243183
Atomization energy at 298.15 K (kcal/mol): -2344.5574841371
Atomization enthalpy at 298.15 K (kcal/mol): -2358.784368185
Atomization free energy at 298.15 K (kcal/mol): -2161.6536708531