Molecule SMILES: CC1(C)C2CC3CC2C13
Rotational constants A, B, C (GHz): 3.03708, 1.61527, 1.38222
Dipole moment mu (Debye): 0.0845
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3551
Electronic spatial extent r2 (Bohr^2): 1060.1399
Zero-point vibrational energy (Hartree): 0.207891
Internal energy at 0 K (Hartree): -351.129518
Internal energy at 298.15 K (Hartree): -351.1217
Enthalpy at 298.15 K (Hartree): -351.120756
Free energy at 298.15 K (Hartree): -351.161053
Heat capacity at 298.15 K (cal/mol K): 33.134
Atomization energy at 0 K (kcal/mol): -2199.2609127321
Atomization energy at 298.15 K (kcal/mol): -2214.7974080631
Atomization enthalpy at 298.15 K (kcal/mol): -2227.838300101
Atomization free energy at 298.15 K (kcal/mol): -2043.308610998