Molecule SMILES: O=CC1CC11CCCC1
Rotational constants A, B, C (GHz): 3.51909, 0.98415, 0.90264
Dipole moment mu (Debye): 3.5195
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1366.9087
Zero-point vibrational energy (Hartree): 0.183275
Internal energy at 0 K (Hartree): -387.108832
Internal energy at 298.15 K (Hartree): -387.10015
Enthalpy at 298.15 K (Hartree): -387.099206
Free energy at 298.15 K (Hartree): -387.143095
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -2049.9470287091
Atomization energy at 298.15 K (kcal/mol): -2063.163623267
Atomization enthalpy at 298.15 K (kcal/mol): -2075.018523295
Atomization free energy at 298.15 K (kcal/mol): -1908.8215096271