Molecule SMILES: CC(C)C1C2CC(C)C12
Rotational constants A, B, C (GHz): 2.3565, 1.25175, 1.04401
Dipole moment mu (Debye): 0.2701
Isotropic polarizability alpha (Bohr^3): 92.61
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1338.8501
Zero-point vibrational energy (Hartree): 0.228524
Internal energy at 0 K (Hartree): -352.335703
Internal energy at 298.15 K (Hartree): -352.325738
Enthalpy at 298.15 K (Hartree): -352.324794
Free energy at 298.15 K (Hartree): -352.370165
Heat capacity at 298.15 K (cal/mol K): 38.543
Atomization energy at 0 K (kcal/mol): -2328.3012359831
Atomization energy at 298.15 K (kcal/mol): -2344.2675749791
Atomization enthalpy at 298.15 K (kcal/mol): -2358.494459027
Atomization free energy at 298.15 K (kcal/mol): -2160.81469132