Molecule SMILES: OC12CCC11CCC2O1
Rotational constants A, B, C (GHz): 2.71416, 1.95503, 1.58074
Dipole moment mu (Debye): 1.7493
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 918.8143
Zero-point vibrational energy (Hartree): 0.16027
Internal energy at 0 K (Hartree): -422.917403
Internal energy at 298.15 K (Hartree): -422.910432
Enthalpy at 298.15 K (Hartree): -422.909488
Free energy at 298.15 K (Hartree): -422.948041
Heat capacity at 298.15 K (cal/mol K): 30.321
Atomization energy at 0 K (kcal/mol): -1793.490375499
Atomization energy at 298.15 K (kcal/mol): -1806.002904959
Atomization enthalpy at 298.15 K (kcal/mol): -1816.671812977
Atomization free energy at 298.15 K (kcal/mol): -1663.2050743921