Molecule SMILES: O=COC1CCC11CO1
Rotational constants A, B, C (GHz): 2.95034, 1.09789, 0.88427
Dipole moment mu (Debye): 3.474
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1296.7654
Zero-point vibrational energy (Hartree): 0.134362
Internal energy at 0 K (Hartree): -458.949135
Internal energy at 298.15 K (Hartree): -458.940671
Enthalpy at 298.15 K (Hartree): -458.939727
Free energy at 298.15 K (Hartree): -458.983366
Heat capacity at 298.15 K (cal/mol K): 30.486
Atomization energy at 0 K (kcal/mol): -1677.0692582381
Atomization energy at 298.15 K (kcal/mol): -1686.8671837641
Atomization enthalpy at 298.15 K (kcal/mol): -1696.350099772
Atomization free energy at 298.15 K (kcal/mol): -1562.153535068