Molecule SMILES: CC1(C)CC1C1(C)CC1
Rotational constants A, B, C (GHz): 2.6106, 1.12268, 1.07116
Dipole moment mu (Debye): 0.05
Isotropic polarizability alpha (Bohr^3): 92.86
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1350.9052
Zero-point vibrational energy (Hartree): 0.227289
Internal energy at 0 K (Hartree): -352.339306
Internal energy at 298.15 K (Hartree): -352.329007
Enthalpy at 298.15 K (Hartree): -352.328062
Free energy at 298.15 K (Hartree): -352.373975
Heat capacity at 298.15 K (cal/mol K): 40.176
Atomization energy at 0 K (kcal/mol): -2330.5621509101
Atomization energy at 298.15 K (kcal/mol): -2346.3189019001
Atomization enthalpy at 298.15 K (kcal/mol): -2360.545158439
Atomization free energy at 298.15 K (kcal/mol): -2163.20550061