Molecule SMILES: CC1CC(C)(C1)C1CC1
Rotational constants A, B, C (GHz): 3.30851, 0.9722, 0.92661
Dipole moment mu (Debye): 0.1253
Isotropic polarizability alpha (Bohr^3): 93.12
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3457
Electronic spatial extent r2 (Bohr^2): 1456.2486
Zero-point vibrational energy (Hartree): 0.228385
Internal energy at 0 K (Hartree): -352.341019
Internal energy at 298.15 K (Hartree): -352.331146
Enthalpy at 298.15 K (Hartree): -352.330201
Free energy at 298.15 K (Hartree): -352.37576
Heat capacity at 298.15 K (cal/mol K): 38.474
Atomization energy at 0 K (kcal/mol): -2331.6370738271
Atomization energy at 298.15 K (kcal/mol): -2347.6611436511
Atomization enthalpy at 298.15 K (kcal/mol): -2361.88740019
Atomization free energy at 298.15 K (kcal/mol): -2164.3256041751