Molecule SMILES: CCC(C)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.11826, 1.05084, 0.93194
Dipole moment mu (Debye): 0.1849
Isotropic polarizability alpha (Bohr^3): 93.16
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3646
Electronic spatial extent r2 (Bohr^2): 1420.7713
Zero-point vibrational energy (Hartree): 0.229199
Internal energy at 0 K (Hartree): -352.319408
Internal energy at 298.15 K (Hartree): -352.309831
Enthalpy at 298.15 K (Hartree): -352.308887
Free energy at 298.15 K (Hartree): -352.353967
Heat capacity at 298.15 K (cal/mol K): 37.176
Atomization energy at 0 K (kcal/mol): -2318.0759768281
Atomization energy at 298.15 K (kcal/mol): -2334.2857893161
Atomization enthalpy at 298.15 K (kcal/mol): -2348.512673364
Atomization free energy at 298.15 K (kcal/mol): -2150.6503005381