Molecule SMILES: O=COC1CCCOC1
Rotational constants A, B, C (GHz): 4.27277, 0.86037, 0.75808
Dipole moment mu (Debye): 3.7295
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1473.5976
Zero-point vibrational energy (Hartree): 0.160034
Internal energy at 0 K (Hartree): -460.194703
Internal energy at 298.15 K (Hartree): -460.186196
Enthalpy at 298.15 K (Hartree): -460.185252
Free energy at 298.15 K (Hartree): -460.228954
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1830.8227684361
Atomization energy at 298.15 K (kcal/mol): -1842.370816563
Atomization enthalpy at 298.15 K (kcal/mol): -1853.039724581
Atomization free energy at 298.15 K (kcal/mol): -1702.548633674