Molecule SMILES: OC12CC1CC21CC1
Rotational constants A, B, C (GHz): 3.19714, 2.09396, 1.64257
Dipole moment mu (Debye): 1.3634
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 855.2871
Zero-point vibrational energy (Hartree): 0.153832
Internal energy at 0 K (Hartree): -347.755738
Internal energy at 298.15 K (Hartree): -347.748467
Enthalpy at 298.15 K (Hartree): -347.747523
Free energy at 298.15 K (Hartree): -347.786701
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1732.568036725
Atomization energy at 298.15 K (kcal/mol): -1744.003760741
Atomization enthalpy at 298.15 K (kcal/mol): -1754.080300263
Atomization free energy at 298.15 K (kcal/mol): -1611.8698181201