Molecule SMILES: OC1CCC1C1CO1
Rotational constants A, B, C (GHz): 3.24049, 1.84045, 1.48314
Dipole moment mu (Debye): 2.1828
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 905.6326
Zero-point vibrational energy (Hartree): 0.154071
Internal energy at 0 K (Hartree): -384.901208
Internal energy at 298.15 K (Hartree): -384.893505
Enthalpy at 298.15 K (Hartree): -384.892561
Free energy at 298.15 K (Hartree): -384.93356
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1687.1759181921
Atomization energy at 298.15 K (kcal/mol): -1698.339930811
Atomization enthalpy at 298.15 K (kcal/mol): -1708.416470333
Atomization free energy at 298.15 K (kcal/mol): -1567.093285916