Molecule SMILES: CC(C)C12CC1CC2C
Rotational constants A, B, C (GHz): 2.37938, 1.35516, 1.04069
Dipole moment mu (Debye): 0.3587
Isotropic polarizability alpha (Bohr^3): 92.37
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1311.3454
Zero-point vibrational energy (Hartree): 0.228191
Internal energy at 0 K (Hartree): -352.341674
Internal energy at 298.15 K (Hartree): -352.331658
Enthalpy at 298.15 K (Hartree): -352.330714
Free energy at 298.15 K (Hartree): -352.376218
Heat capacity at 298.15 K (cal/mol K): 38.891
Atomization energy at 0 K (kcal/mol): -2332.0480922221
Atomization energy at 298.15 K (kcal/mol): -2347.9824282591
Atomization enthalpy at 298.15 K (kcal/mol): -2362.209312307
Atomization free energy at 298.15 K (kcal/mol): -2164.6130032971