Molecule SMILES: C1C2CCC3CC(C3)C12
Rotational constants A, B, C (GHz): 2.45323, 1.82667, 1.35985
Dipole moment mu (Debye): 0.1274
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1056.0608
Zero-point vibrational energy (Hartree): 0.210405
Internal energy at 0 K (Hartree): -351.14279
Internal energy at 298.15 K (Hartree): -351.135509
Enthalpy at 298.15 K (Hartree): -351.134565
Free energy at 298.15 K (Hartree): -351.173907
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -2207.58921218
Atomization energy at 298.15 K (kcal/mol): -2223.4626798441
Atomization enthalpy at 298.15 K (kcal/mol): -2236.503571882
Atomization free energy at 298.15 K (kcal/mol): -2051.374611684