Molecule SMILES: OC1(CCC1)C1CCO1
Rotational constants A, B, C (GHz): 2.60172, 1.45005, 1.17746
Dipole moment mu (Debye): 1.2161
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1141.2953
Zero-point vibrational energy (Hartree): 0.182182
Internal energy at 0 K (Hartree): -424.19475
Internal energy at 298.15 K (Hartree): -424.185842
Enthalpy at 298.15 K (Hartree): -424.184897
Free energy at 298.15 K (Hartree): -424.228484
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -1967.1854942081
Atomization energy at 298.15 K (kcal/mol): -1980.259644223
Atomization enthalpy at 298.15 K (kcal/mol): -1992.113916742
Atomization free energy at 298.15 K (kcal/mol): -1825.4719991931