Molecule SMILES: COC1CCC(=O)OC1
Rotational constants A, B, C (GHz): 4.09752, 0.96931, 0.82706
Dipole moment mu (Debye): 4.0959
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1380.6504
Zero-point vibrational energy (Hartree): 0.159293
Internal energy at 0 K (Hartree): -460.194386
Internal energy at 298.15 K (Hartree): -460.18539
Enthalpy at 298.15 K (Hartree): -460.184445
Free energy at 298.15 K (Hartree): -460.228963
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1830.6238480831
Atomization energy at 298.15 K (kcal/mol): -1841.8650443091
Atomization enthalpy at 298.15 K (kcal/mol): -1852.533324818
Atomization free energy at 298.15 K (kcal/mol): -1702.5542812551