Molecule SMILES: OCC1NC2COC12
Rotational constants A, B, C (GHz): 4.16484, 1.57295, 1.4298
Dipole moment mu (Debye): 3.2124
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 913.3301
Zero-point vibrational energy (Hartree): 0.143791
Internal energy at 0 K (Hartree): -400.936699
Internal energy at 298.15 K (Hartree): -400.929542
Enthalpy at 298.15 K (Hartree): -400.928597
Free energy at 298.15 K (Hartree): -400.968397
Heat capacity at 298.15 K (cal/mol K): 27.153
Atomization energy at 0 K (kcal/mol): -1560.842668767
Atomization energy at 298.15 K (kcal/mol): -1571.4601210471
Atomization enthalpy at 298.15 K (kcal/mol): -1580.943037055
Atomization free energy at 298.15 K (kcal/mol): -1446.727019572