Molecule SMILES: OC12CCCC1C1CC21
Rotational constants A, B, C (GHz): 2.36479, 1.82104, 1.42151
Dipole moment mu (Debye): 1.3886
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1020.8717
Zero-point vibrational energy (Hartree): 0.184607
Internal energy at 0 K (Hartree): -387.070983
Internal energy at 298.15 K (Hartree): -387.063389
Enthalpy at 298.15 K (Hartree): -387.062445
Free energy at 298.15 K (Hartree): -387.102454
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -2026.1964405681
Atomization energy at 298.15 K (kcal/mol): -2040.0957649181
Atomization enthalpy at 298.15 K (kcal/mol): -2051.950664946
Atomization free energy at 298.15 K (kcal/mol): -1883.318916358