Molecule SMILES: CC(C)C12CC(C)(C1)C2
Rotational constants A, B, C (GHz): 3.40817, 1.05252, 0.96136
Dipole moment mu (Debye): 0.0565
Isotropic polarizability alpha (Bohr^3): 93.74
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3642
Electronic spatial extent r2 (Bohr^2): 1401.7021
Zero-point vibrational energy (Hartree): 0.228128
Internal energy at 0 K (Hartree): -352.328969
Internal energy at 298.15 K (Hartree): -352.31912
Enthalpy at 298.15 K (Hartree): -352.318176
Free energy at 298.15 K (Hartree): -352.36322
Heat capacity at 298.15 K (cal/mol K): 38.559
Atomization energy at 0 K (kcal/mol): -2324.075590377
Atomization energy at 298.15 K (kcal/mol): -2340.1147204171
Atomization enthalpy at 298.15 K (kcal/mol): -2354.341604465
Atomization free energy at 298.15 K (kcal/mol): -2156.4566413151