Molecule SMILES: COC1C2OC2C1C
Rotational constants A, B, C (GHz): 3.34805, 1.81226, 1.42656
Dipole moment mu (Debye): 2.6927
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 932.8812
Zero-point vibrational energy (Hartree): 0.152261
Internal energy at 0 K (Hartree): -384.886451
Internal energy at 298.15 K (Hartree): -384.878284
Enthalpy at 298.15 K (Hartree): -384.877339
Free energy at 298.15 K (Hartree): -384.919007
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1677.9157678791
Atomization energy at 298.15 K (kcal/mol): -1688.7886163221
Atomization enthalpy at 298.15 K (kcal/mol): -1698.864528335
Atomization free energy at 298.15 K (kcal/mol): -1557.961147439