Molecule SMILES: CC12C3CC4C1C4(C)C23
Rotational constants A, B, C (GHz): 2.69947, 1.71517, 1.39198
Dipole moment mu (Debye): 0.1514
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.1
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1048.6611
Zero-point vibrational energy (Hartree): 0.183293
Internal energy at 0 K (Hartree): -349.927879
Internal energy at 298.15 K (Hartree): -349.919996
Enthalpy at 298.15 K (Hartree): -349.919052
Free energy at 298.15 K (Hartree): -349.959583
Heat capacity at 298.15 K (cal/mol K): 32.341
Atomization energy at 0 K (kcal/mol): -2073.0732453951
Atomization energy at 298.15 K (kcal/mol): -2086.7918471531
Atomization enthalpy at 298.15 K (kcal/mol): -2098.646747181
Atomization free energy at 298.15 K (kcal/mol): -1930.5979544541