Molecule SMILES: CCC12C3CC1C(C)C23
Rotational constants A, B, C (GHz): 2.53823, 1.39121, 1.15951
Dipole moment mu (Debye): 0.4189
Isotropic polarizability alpha (Bohr^3): 89.52
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1220.6482
Zero-point vibrational energy (Hartree): 0.206177
Internal energy at 0 K (Hartree): -351.118069
Internal energy at 298.15 K (Hartree): -351.109215
Enthalpy at 298.15 K (Hartree): -351.108271
Free energy at 298.15 K (Hartree): -351.15142
Heat capacity at 298.15 K (cal/mol K): 34.795
Atomization energy at 0 K (kcal/mol): -2192.076562191
Atomization energy at 298.15 K (kcal/mol): -2206.9629581981
Atomization enthalpy at 298.15 K (kcal/mol): -2220.003850236
Atomization free energy at 298.15 K (kcal/mol): -2037.263816801