Molecule SMILES: C1CC1C1CC1C1CO1
Rotational constants A, B, C (GHz): 3.28826, 1.03201, 0.91626
Dipole moment mu (Debye): 1.6185
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1365.1355
Zero-point vibrational energy (Hartree): 0.182439
Internal energy at 0 K (Hartree): -387.037159
Internal energy at 298.15 K (Hartree): -387.028375
Enthalpy at 298.15 K (Hartree): -387.027431
Free energy at 298.15 K (Hartree): -387.071353
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -2004.971576152
Atomization energy at 298.15 K (kcal/mol): -2018.1241647921
Atomization enthalpy at 298.15 K (kcal/mol): -2029.97906482
Atomization free energy at 298.15 K (kcal/mol): -1863.8027589491