Molecule SMILES: CC(C)C1C2C3CC3C12
Rotational constants A, B, C (GHz): 2.97771, 1.19506, 1.09783
Dipole moment mu (Debye): 0.3184
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1263.0587
Zero-point vibrational energy (Hartree): 0.205555
Internal energy at 0 K (Hartree): -351.077603
Internal energy at 298.15 K (Hartree): -351.068641
Enthalpy at 298.15 K (Hartree): -351.067697
Free energy at 298.15 K (Hartree): -351.111111
Heat capacity at 298.15 K (cal/mol K): 35.672
Atomization energy at 0 K (kcal/mol): -2166.6837829971
Atomization energy at 298.15 K (kcal/mol): -2181.5024080321
Atomization enthalpy at 298.15 K (kcal/mol): -2194.54330007
Atomization free energy at 298.15 K (kcal/mol): -2011.9695565201