Molecule SMILES: CC1CC11CC(C)(C)C1
Rotational constants A, B, C (GHz): 3.01983, 1.07257, 0.95969
Dipole moment mu (Debye): 0.1209
Isotropic polarizability alpha (Bohr^3): 93.8
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1408.0843
Zero-point vibrational energy (Hartree): 0.227242
Internal energy at 0 K (Hartree): -352.347986
Internal energy at 298.15 K (Hartree): -352.337859
Enthalpy at 298.15 K (Hartree): -352.336915
Free energy at 298.15 K (Hartree): -352.382644
Heat capacity at 298.15 K (cal/mol K): 39.532
Atomization energy at 0 K (kcal/mol): -2336.00892903
Atomization energy at 298.15 K (kcal/mol): -2351.8736115681
Atomization enthalpy at 298.15 K (kcal/mol): -2366.100495616
Atomization free energy at 298.15 K (kcal/mol): -2168.6453761311