Molecule SMILES: OCCN1CC2OC2C1
Rotational constants A, B, C (GHz): 3.94082, 1.00255, 0.9703
Dipole moment mu (Debye): 2.5417
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1283.4775
Zero-point vibrational energy (Hartree): 0.172232
Internal energy at 0 K (Hartree): -440.251979
Internal energy at 298.15 K (Hartree): -440.243673
Enthalpy at 298.15 K (Hartree): -440.242729
Free energy at 298.15 K (Hartree): -440.285513
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -1854.4930354251
Atomization energy at 298.15 K (kcal/mol): -1867.0557656051
Atomization enthalpy at 298.15 K (kcal/mol): -1878.317669628
Atomization free energy at 298.15 K (kcal/mol): -1719.031412577