Molecule SMILES: CC1(C)C2C3CCC2C13
Rotational constants A, B, C (GHz): 3.53689, 1.3933, 1.16415
Dipole moment mu (Debye): 0.0404
Isotropic polarizability alpha (Bohr^3): 89.65
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3739
Electronic spatial extent r2 (Bohr^2): 1161.2363
Zero-point vibrational energy (Hartree): 0.207415
Internal energy at 0 K (Hartree): -351.12754
Internal energy at 298.15 K (Hartree): -351.119346
Enthalpy at 298.15 K (Hartree): -351.118402
Free energy at 298.15 K (Hartree): -351.159638
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -2198.0196999301
Atomization energy at 298.15 K (kcal/mol): -2213.3202518771
Atomization enthalpy at 298.15 K (kcal/mol): -2226.361143915
Atomization free energy at 298.15 K (kcal/mol): -2042.420685763