Molecule SMILES: OC1C2CCC1C21CO1
Rotational constants A, B, C (GHz): 3.14969, 1.47303, 1.29918
Dipole moment mu (Debye): 0.1938
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1030.7307
Zero-point vibrational energy (Hartree): 0.160584
Internal energy at 0 K (Hartree): -422.98839
Internal energy at 298.15 K (Hartree): -422.980761
Enthalpy at 298.15 K (Hartree): -422.979817
Free energy at 298.15 K (Hartree): -423.020084
Heat capacity at 298.15 K (cal/mol K): 30.716
Atomization energy at 0 K (kcal/mol): -1838.0353568821
Atomization energy at 298.15 K (kcal/mol): -1850.1349854201
Atomization enthalpy at 298.15 K (kcal/mol): -1860.803893438
Atomization free energy at 298.15 K (kcal/mol): -1708.4127052791