Molecule SMILES: COC12CC1OCC2
Rotational constants A, B, C (GHz): 4.33165, 1.62253, 1.40968
Dipole moment mu (Debye): 2.1408
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 932.5023
Zero-point vibrational energy (Hartree): 0.153931
Internal energy at 0 K (Hartree): -384.911696
Internal energy at 298.15 K (Hartree): -384.904092
Enthalpy at 298.15 K (Hartree): -384.903148
Free energy at 298.15 K (Hartree): -384.943476
Heat capacity at 298.15 K (cal/mol K): 28.793
Atomization energy at 0 K (kcal/mol): -1693.7572325841
Atomization energy at 298.15 K (kcal/mol): -1704.9833685941
Atomization enthalpy at 298.15 K (kcal/mol): -1715.059908116
Atomization free energy at 298.15 K (kcal/mol): -1573.31566516